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CHEMBLOCK-ZINC04785211

 MMsINC code: MMs00580199
Type: Neutral
Formula: C23H24N2O4
SMILES:   O=C1N(C(=O)CC1N1CCC(CC1)c1ccccc1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C23H24N2O4/c1-29-23(28)18-7-9-19(10-8-18)25-21(26)15-20(22(25)27)24-13-11-17(12-14-24)16-5-3-2-4-6-16/h2-10,17,20H,11-15H2,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=103.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.43498  SlogP: 2.9847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383965  Sterimol/B1: 3.24383  Sterimol/B2: 3.39044  Sterimol/B3: 4.07119
  Sterimol/B4: 6.77536  Sterimol/L: 21.5626 
 
 Surface and Volume Properties
  Accessible surface: 671.577  Positive charged surface: 445.574  Negative charged surface: 226.003  Volume: 377.125
  Hydrophobic surface: 564.56  Hydrophilic surface: 107.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00580200
CHEMBLOCK-ZINC04785211