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COMGENEX-ZINC06777187

 MMsINC code: MMs01209511
Type: Neutral
Formula: C21H30N2O3
SMILES:   O1CC(N(C(=O)c2cc(ccc2)C)C12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C21H30N2O3/c1-4-12-22-19(24)18-14-26-21(10-8-15(2)9-11-21)23(18)20(25)17-7-5-6-16(3)13-17/h5-7,13,15,18H,4,8-12,14H2,1-3H3,(H,22,24)/t15-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=287.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.93429  SlogP: 3.26862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918867  Sterimol/B1: 3.0849  Sterimol/B2: 4.46617  Sterimol/B3: 4.52842
  Sterimol/B4: 7.74328  Sterimol/L: 15.7987 
 
 Surface and Volume Properties
  Accessible surface: 593.437  Positive charged surface: 425.667  Negative charged surface: 167.77  Volume: 356
  Hydrophobic surface: 513.276  Hydrophilic surface: 80.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.