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COMGENEX-ZINC06689245

 MMsINC code: MMs01184349
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1)C)CC=C)C1CCC1
InChI:   InChI=1/C20H25N3O/c1-3-11-23(20(24)18-8-5-9-18)15-19-21-10-12-22(19)14-17-7-4-6-16(2)13-17/h3-4,6-7,10,12-13,18H,1,5,8-9,11,14-15H2,2H3

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Potential Energy
Epot(MMFF94)=69.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -3.3172  SlogP: 4.08732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795291  Sterimol/B1: 3.58367  Sterimol/B2: 3.84094  Sterimol/B3: 5.35832
  Sterimol/B4: 6.01272  Sterimol/L: 16.7296 
 
 Surface and Volume Properties
  Accessible surface: 593.118  Positive charged surface: 295.495  Negative charged surface: 158.248  Volume: 342.625
  Hydrophobic surface: 496.126  Hydrophilic surface: 96.992
 
 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.