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COMGENEX-ZINC06696653

 MMsINC code: MMs01188452
Type: Neutral
Formula: C19H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C)CC(C)C
InChI:   InChI=1/C19H27N3O/c1-14(2)10-19(23)21(5)13-18-20-8-9-22(18)12-17-11-15(3)6-7-16(17)4/h6-9,11,14H,10,12-13H2,1-5H3

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Potential Energy
Epot(MMFF94)=67.9775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.445 g/mol  logS: -3.71038  SlogP: 4.08554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228411  Sterimol/B1: 1.97237  Sterimol/B2: 4.15143  Sterimol/B3: 5.3975
  Sterimol/B4: 8.07677  Sterimol/L: 14.9435 
 
 Surface and Volume Properties
  Accessible surface: 588.641  Positive charged surface: 422.766  Negative charged surface: 165.874  Volume: 339
  Hydrophobic surface: 499.37  Hydrophilic surface: 89.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.