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COMGENEX-ZINC04381660

 MMsINC code: MMs01135580
Type: Neutral
Formula: C20H21N3O
SMILES:   O=C(NC1CC1)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C20H21N3O/c1-14-6-5-11-23-18(13-21-20(14)23)17(15-7-3-2-4-8-15)12-19(24)22-16-9-10-16/h2-8,11,13,16-17H,9-10,12H2,1H3,(H,22,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=68.6878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -3.06995  SlogP: 3.5713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129573  Sterimol/B1: 3.09073  Sterimol/B2: 3.18835  Sterimol/B3: 5.63577
  Sterimol/B4: 7.93436  Sterimol/L: 16.6354 
 
 Surface and Volume Properties
  Accessible surface: 597.138  Positive charged surface: 377.294  Negative charged surface: 219.844  Volume: 326.375
  Hydrophobic surface: 504.038  Hydrophilic surface: 93.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.