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COMGENEX-ZINC04754122

 MMsINC code: MMs01157976
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+/m1/s1

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Potential Energy
Epot(MMFF94)=75.9694 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: 0.163998  Sterimol/B1: 2.31169  Sterimol/B2: 3.99493  Sterimol/B3: 4.40949
  Sterimol/B4: 10.1371  Sterimol/L: 14.9706 
 
 Surface and Volume Properties
  Accessible surface: 608.013  Positive charged surface: 391.914  Negative charged surface: 216.098  Volume: 349.5
  Hydrophobic surface: 525.183  Hydrophilic surface: 82.83
 
 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.