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CHEMBRIDGE-ZINC01075757

 MMsINC code: MMs00658977
Type: Neutral
Formula: C25H26N4O4
SMILES:   o1nc(nc1CN(C(C)C)C(=O)CCCN1C(=O)c2c(cccc2)C1=O)-c1ccc(cc1)C
InChI:   InChI=1/C25H26N4O4/c1-16(2)29(15-21-26-23(27-33-21)18-12-10-17(3)11-13-18)22(30)9-6-14-28-24(31)19-7-4-5-8-20(19)25(28)32/h4-5,7-8,10-13,16H,6,9,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.507 g/mol  logS: -6.78009  SlogP: 4.12482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553834  Sterimol/B1: 2.03716  Sterimol/B2: 3.75524  Sterimol/B3: 4.05734
  Sterimol/B4: 12.7875  Sterimol/L: 18.7392 
 
 Surface and Volume Properties
  Accessible surface: 755.533  Positive charged surface: 453.589  Negative charged surface: 301.944  Volume: 426
  Hydrophobic surface: 577.081  Hydrophilic surface: 178.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.