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CHEMBRIDGE-ZINC02832417

 MMsINC code: MMs00722180
Type: Neutral
Formula: C22H24N2O4
SMILES:   OC(=O)C1N(CCC1)C(=O)C(NC(=O)c1ccccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C22H24N2O4/c1-15-9-11-16(12-10-15)14-18(23-20(25)17-6-3-2-4-7-17)21(26)24-13-5-8-19(24)22(27)28/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,25)(H,27,28)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.4491  SlogP: 2.41169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122868  Sterimol/B1: 2.32051  Sterimol/B2: 3.96487  Sterimol/B3: 3.97963
  Sterimol/B4: 10.701  Sterimol/L: 14.6217 
 
 Surface and Volume Properties
  Accessible surface: 655.026  Positive charged surface: 387.441  Negative charged surface: 267.585  Volume: 368.125
  Hydrophobic surface: 526.204  Hydrophilic surface: 128.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00722181
CHEMBRIDGE-ZINC02832417