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COMGENEX-ZINC04891035

 MMsINC code: MMs01166319
Type: Neutral
Formula: C21H22N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1cc(C)c(cc1)C)-c1ccccc1
InChI:   InChI=1/C21H22N4O2/c1-14-10-11-17(13-15(14)2)22-21(26)25-12-6-9-18(25)20-23-19(24-27-20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3,(H,22,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -6.38917  SlogP: 4.81794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734587  Sterimol/B1: 2.41553  Sterimol/B2: 2.86692  Sterimol/B3: 4.42218
  Sterimol/B4: 10.2651  Sterimol/L: 16.8652 
 
 Surface and Volume Properties
  Accessible surface: 652.876  Positive charged surface: 403.447  Negative charged surface: 249.429  Volume: 352.5
  Hydrophobic surface: 588.965  Hydrophilic surface: 63.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.