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COMGENEX-ZINC06690829

 MMsINC code: MMs01186374
Type: Neutral
Formula: C21H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1C)CC=C)C1CCCC1
InChI:   InChI=1/C21H27N3O/c1-3-13-24(21(25)18-9-6-7-10-18)16-20-22-12-14-23(20)15-19-11-5-4-8-17(19)2/h3-5,8,11-12,14,18H,1,6-7,9-10,13,15-16H2,2H3

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Potential Energy
Epot(MMFF94)=76.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -3.83242  SlogP: 4.47742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180799  Sterimol/B1: 2.68715  Sterimol/B2: 4.37236  Sterimol/B3: 5.81319
  Sterimol/B4: 6.56954  Sterimol/L: 15.1978 
 
 Surface and Volume Properties
  Accessible surface: 598.639  Positive charged surface: 412.124  Negative charged surface: 186.515  Volume: 357.875
  Hydrophobic surface: 513.144  Hydrophilic surface: 85.495
 
 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.