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COMGENEX-ZINC06723993

 MMsINC code: MMs01194733
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)CC=C)C(C)C
InChI:   InChI=1/C20H27N3O/c1-6-10-23(20(24)15(2)3)14-19-21-9-11-22(19)13-18-12-16(4)7-8-17(18)5/h6-9,11-12,15H,1,10,13-14H2,2-5H3

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Potential Energy
Epot(MMFF94)=72.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.37794  SlogP: 4.25164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192075  Sterimol/B1: 2.10868  Sterimol/B2: 3.55747  Sterimol/B3: 5.33854
  Sterimol/B4: 9.25375  Sterimol/L: 14.6399 
 
 Surface and Volume Properties
  Accessible surface: 594.449  Positive charged surface: 400.242  Negative charged surface: 194.207  Volume: 349.25
  Hydrophobic surface: 473.485  Hydrophilic surface: 120.964
 
 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.