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ASINEX-ZINC00625709

 MMsINC code: MMs00142390
Type: Neutral
Formula: C25H29N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCc1ccccc1)N(C)C(=O)N(C)C2=O)c1ccc(cc1)CC
InChI:   InChI=1/C25H29N5O4/c1-4-17-10-12-20(13-11-17)34-16-19(31)15-30-21-22(28(2)25(33)29(3)23(21)32)27-24(30)26-14-18-8-6-5-7-9-18/h5-13,19,31H,4,14-16H2,1-3H3,(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.538 g/mol  logS: -5.48575  SlogP: 3.67207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545378  Sterimol/B1: 3.47699  Sterimol/B2: 4.34928  Sterimol/B3: 7.04534
  Sterimol/B4: 8.86401  Sterimol/L: 20.0916 
 
 Surface and Volume Properties
  Accessible surface: 802.7  Positive charged surface: 557.537  Negative charged surface: 245.163  Volume: 445.625
  Hydrophobic surface: 652.309  Hydrophilic surface: 150.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.