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COMGENEX-ZINC04381662

 MMsINC code: MMs01135581
Type: Neutral
Formula: C23H29N3O2
SMILES:   O1c2cc(ccc2OC1)-c1nc2n(c1NC(CC(C)(C)C)(C)C)C(=CC=C2)C
InChI:   InChI=1/C23H29N3O2/c1-15-8-7-9-19-24-20(16-10-11-17-18(12-16)28-14-27-17)21(26(15)19)25-23(5,6)13-22(2,3)4/h7-12,25H,13-14H2,1-6H3

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Potential Energy
Epot(MMFF94)=335.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -6.10894  SlogP: 5.7931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179776  Sterimol/B1: 2.8061  Sterimol/B2: 4.85097  Sterimol/B3: 5.09769
  Sterimol/B4: 6.73336  Sterimol/L: 15.1014 
 
 Surface and Volume Properties
  Accessible surface: 593.499  Positive charged surface: 382.311  Negative charged surface: 211.188  Volume: 376.375
  Hydrophobic surface: 467.363  Hydrophilic surface: 126.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.