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COMGENEX-ZINC06774724

 MMsINC code: MMs01206814
Type: Tautomer
Formula: C20H25N3O3
SMILES:   O1CCN(CC1)C(=O)CN1CCn2c(ccc2)C1c1cc(OC)ccc1
InChI:   InChI=1/C20H25N3O3/c1-25-17-5-2-4-16(14-17)20-18-6-3-7-21(18)8-9-23(20)15-19(24)22-10-12-26-13-11-22/h2-7,14,20H,8-13,15H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -2.07166  SlogP: 2.1224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111586  Sterimol/B1: 2.11654  Sterimol/B2: 3.15212  Sterimol/B3: 4.81075
  Sterimol/B4: 11.0758  Sterimol/L: 14.6726 
 
 Surface and Volume Properties
  Accessible surface: 614.708  Positive charged surface: 472.673  Negative charged surface: 142.035  Volume: 348.75
  Hydrophobic surface: 548.334  Hydrophilic surface: 66.374
 
 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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Parent related molecule:


MMs01206813
COMGENEX-ZINC06774724