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COMGENEX-ZINC04754129

 MMsINC code: MMs01157979
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C(NC(CC)C)CC(c1ccccc1C)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C21H25N3O/c1-4-16(3)23-21(25)13-18(17-10-6-5-9-15(17)2)19-14-22-20-11-7-8-12-24(19)20/h5-12,14,16,18H,4,13H2,1-3H3,(H,23,25)/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=74.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -3.83073  SlogP: 4.12572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16459  Sterimol/B1: 2.3082  Sterimol/B2: 4.02395  Sterimol/B3: 4.49044
  Sterimol/B4: 10.1268  Sterimol/L: 14.9697 
 
 Surface and Volume Properties
  Accessible surface: 611.569  Positive charged surface: 394.403  Negative charged surface: 217.166  Volume: 350.75
  Hydrophobic surface: 527.546  Hydrophilic surface: 84.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.