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VITASM-ZINC04741749

 MMsINC code: MMs03964000
Type: Neutral
Formula: C20H22N6O4
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)cc1
InChI:   InChI=1/C20H22N6O4/c1-24-18-17(19(28)25(2)20(24)29)26(11-23-18)10-16(27)21-7-6-12-9-22-15-5-4-13(30-3)8-14(12)15/h4-5,8-9,11,22H,6-7,10H2,1-3H3,(H,21,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.434 g/mol  logS: -3.03055  SlogP: 1.64007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583635  Sterimol/B1: 2.47531  Sterimol/B2: 3.31096  Sterimol/B3: 5.66987
  Sterimol/B4: 7.3954  Sterimol/L: 19.2836 
 
 Surface and Volume Properties
  Accessible surface: 688.975  Positive charged surface: 523.322  Negative charged surface: 161.166  Volume: 374.125
  Hydrophobic surface: 504.132  Hydrophilic surface: 184.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.