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CHEMBRIDGE-ZINC02868188

 MMsINC code: MMs00729847
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(NCCCn1ccnc1)c1cc(nc2c1cccc2)-c1ccc(cc1)CCC
InChI:   InChI=1/C25H26N4O/c1-2-6-19-9-11-20(12-10-19)24-17-22(21-7-3-4-8-23(21)28-24)25(30)27-13-5-15-29-16-14-26-18-29/h3-4,7-12,14,16-18H,2,5-6,13,15H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -6.51343  SlogP: 5.13727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272673  Sterimol/B1: 2.83862  Sterimol/B2: 3.25098  Sterimol/B3: 4.30963
  Sterimol/B4: 12.923  Sterimol/L: 17.5746 
 
 Surface and Volume Properties
  Accessible surface: 740.803  Positive charged surface: 489.1  Negative charged surface: 241.346  Volume: 406.75
  Hydrophobic surface: 625.561  Hydrophilic surface: 115.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.