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NIH-ZINC04042234

 MMsINC code: MMs02529188
Type: Neutral
Formula: C23H25ClN2O4
SMILES:   Clc1cc(ccc1OCC)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C23H25ClN2O4/c1-4-30-18-11-10-16(14-17(18)24)21(27)19-20(15-8-6-5-7-9-15)26(13-12-25(2)3)23(29)22(19)28/h5-11,14,19-20H,4,12-13H2,1-3H3/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=96.8504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.916 g/mol  logS: -4.77071  SlogP: 3.3473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765948  Sterimol/B1: 3.88382  Sterimol/B2: 4.77997  Sterimol/B3: 5.26844
  Sterimol/B4: 7.44  Sterimol/L: 19.3893 
 
 Surface and Volume Properties
  Accessible surface: 716.572  Positive charged surface: 435.928  Negative charged surface: 280.644  Volume: 406.25
  Hydrophobic surface: 594.525  Hydrophilic surface: 122.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02529192
NIH-ZINC04042234


MMs02529189
NIH-ZINC04042234


MMs02529193
NIH-ZINC04042234


MMs02529195
NIH-ZINC04042234


MMs02529194
NIH-ZINC04042234


MMs02529191
NIH-ZINC04042234


MMs02529190
NIH-ZINC04042234