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COMGENEX-ZINC06776752

 MMsINC code: MMs01209013
Type: Neutral
Formula: C21H30N2O3
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CC(CCC2)C)C(=O)NCCC
InChI:   InChI=1/C21H30N2O3/c1-4-12-22-19(24)18-14-26-21(11-7-8-15(2)13-21)23(18)20(25)17-10-6-5-9-16(17)3/h5-6,9-10,15,18H,4,7-8,11-14H2,1-3H3,(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)=92.9678 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: 0.122459  Sterimol/B1: 3.00934  Sterimol/B2: 3.77816  Sterimol/B3: 4.63209
  Sterimol/B4: 7.3902  Sterimol/L: 16.5253 
 
 Surface and Volume Properties
  Accessible surface: 602.032  Positive charged surface: 442.414  Negative charged surface: 159.618  Volume: 363.625
  Hydrophobic surface: 517.358  Hydrophilic surface: 84.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.