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CHEMDIV-ZINC06808978

 MMsINC code: MMs01036486
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(NCCCc1ccccc1)CC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C
InChI:   InChI=1/C25H26N4O/c1-18-22(16-25(30)26-15-9-12-20-10-5-3-6-11-20)19(2)29-24(27-18)17-23(28-29)21-13-7-4-8-14-21/h3-8,10-11,13-14,17H,9,12,15-16H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -5.70716  SlogP: 5.02617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278772  Sterimol/B1: 2.41818  Sterimol/B2: 3.82453  Sterimol/B3: 3.82873
  Sterimol/B4: 8.40102  Sterimol/L: 23.9661 
 
 Surface and Volume Properties
  Accessible surface: 740.579  Positive charged surface: 437.111  Negative charged surface: 303.468  Volume: 406.625
  Hydrophobic surface: 671.994  Hydrophilic surface: 68.585
 
 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.