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COMGENEX-ZINC06801510

 MMsINC code: MMs01210862
Type: Neutral
Formula: C21H30N2O3
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCC(CC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C21H30N2O3/c1-4-16(3)22-19(24)18-14-26-21(12-10-15(2)11-13-21)23(18)20(25)17-8-6-5-7-9-17/h5-9,15-16,18H,4,10-14H2,1-3H3,(H,22,24)/t15-,16-,18+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.78758  SlogP: 3.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102824  Sterimol/B1: 3.84445  Sterimol/B2: 4.01212  Sterimol/B3: 4.30248
  Sterimol/B4: 8.49348  Sterimol/L: 15.8268 
 
 Surface and Volume Properties
  Accessible surface: 605.634  Positive charged surface: 417.663  Negative charged surface: 187.971  Volume: 364.5
  Hydrophobic surface: 505.21  Hydrophilic surface: 100.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.