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COMGENEX-ZINC06871921

 MMsINC code: MMs01218953
Type: Neutral
Formula: C21H30N2O4
SMILES:   O1CC(N(C(=O)c2cc(OC)ccc2)C12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C21H30N2O4/c1-4-12-22-19(24)18-14-27-21(10-8-15(2)9-11-21)23(18)20(25)16-6-5-7-17(13-16)26-3/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)=296.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -4.51075  SlogP: 2.9688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876091  Sterimol/B1: 3.08787  Sterimol/B2: 3.78946  Sterimol/B3: 4.55587
  Sterimol/B4: 9.15408  Sterimol/L: 15.4192 
 
 Surface and Volume Properties
  Accessible surface: 604.763  Positive charged surface: 456.999  Negative charged surface: 147.764  Volume: 364.25
  Hydrophobic surface: 514.442  Hydrophilic surface: 90.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.