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COMGENEX-ZINC06689195

 MMsINC code: MMs01184291
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccc(cc1)C)CC=C)C1CCC1
InChI:   InChI=1/C20H25N3O/c1-3-12-23(20(24)18-5-4-6-18)15-19-21-11-13-22(19)14-17-9-7-16(2)8-10-17/h3,7-11,13,18H,1,4-6,12,14-15H2,2H3

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Potential Energy
Epot(MMFF94)=70.055 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: 0.0956045  Sterimol/B1: 2.63258  Sterimol/B2: 3.71248  Sterimol/B3: 5.10249
  Sterimol/B4: 7.82343  Sterimol/L: 16.4279 
 
 Surface and Volume Properties
  Accessible surface: 589.451  Positive charged surface: 292.589  Negative charged surface: 158.524  Volume: 341.125
  Hydrophobic surface: 491.526  Hydrophilic surface: 97.925
 
 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.