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COMGENEX-ZINC06688854

 MMsINC code: MMs01183889
Type: Neutral
Formula: C20H27N3O2
SMILES:   O1CCCC1C(=O)N(Cc1nccn1C)C(CCc1ccccc1)C
InChI:   InChI=1/C20H27N3O2/c1-16(10-11-17-7-4-3-5-8-17)23(15-19-21-12-13-22(19)2)20(24)18-9-6-14-25-18/h3-5,7-8,12-13,16,18H,6,9-11,14-15H2,1-2H3/t16-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=84.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -2.80844  SlogP: 3.57457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311847  Sterimol/B1: 2.19169  Sterimol/B2: 5.40398  Sterimol/B3: 5.85122
  Sterimol/B4: 8.96648  Sterimol/L: 14.9208 
 
 Surface and Volume Properties
  Accessible surface: 591.971  Positive charged surface: 424.68  Negative charged surface: 167.291  Volume: 351.75
  Hydrophobic surface: 519.004  Hydrophilic surface: 72.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.