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CHEMDIV-ZINC06939675

 MMsINC code: MMs01065751
Type: Neutral
Formula: C25H23N5O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)c1cnn(c1-n1cccc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H23N5O/c1-18-8-10-20(11-9-18)30-25(29-14-4-5-15-29)22(17-28-30)24(31)26-13-12-19-16-27-23-7-3-2-6-21(19)23/h2-11,14-17,27H,12-13H2,1H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -4.75046  SlogP: 4.42519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463754  Sterimol/B1: 4.13235  Sterimol/B2: 4.41475  Sterimol/B3: 4.61959
  Sterimol/B4: 5.77887  Sterimol/L: 21.3175 
 
 Surface and Volume Properties
  Accessible surface: 715.328  Positive charged surface: 426.694  Negative charged surface: 284.07  Volume: 403
  Hydrophobic surface: 601.516  Hydrophilic surface: 113.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.