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CHEMDIV-ZINC02458836

 MMsINC code: MMs00876577
Type: Neutral
Formula: C26H25N5O2
SMILES:   O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)N2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C26H25N5O2/c1-33-20-11-9-19(10-12-20)29-25-22-7-3-2-6-21(22)23(18-28-25)26(32)31-16-14-30(15-17-31)24-8-4-5-13-27-24/h2-13,18H,14-17H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.519 g/mol  logS: -4.95043  SlogP: 4.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1023  Sterimol/B1: 2.35373  Sterimol/B2: 3.8057  Sterimol/B3: 5.77173
  Sterimol/B4: 11.1823  Sterimol/L: 18.8841 
 
 Surface and Volume Properties
  Accessible surface: 730.649  Positive charged surface: 505.572  Negative charged surface: 215.376  Volume: 421.875
  Hydrophobic surface: 651.21  Hydrophilic surface: 79.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.