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CHEMDIV-ZINC01455560

 MMsINC code: MMs00866079
Type: Neutral
Formula: C25H26N4
SMILES:   n1cnc2n(cc(c2c1N1CC(CCC1)C)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C25H26N4/c1-18-8-6-12-21(14-18)29-16-22(20-10-4-3-5-11-20)23-24(26-17-27-25(23)29)28-13-7-9-19(2)15-28/h3-6,8,10-12,14,16-17,19H,7,9,13,15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -7.62746  SlogP: 5.63222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104331  Sterimol/B1: 2.88728  Sterimol/B2: 5.39211  Sterimol/B3: 5.6132
  Sterimol/B4: 6.66883  Sterimol/L: 16.8457 
 
 Surface and Volume Properties
  Accessible surface: 651.849  Positive charged surface: 440.726  Negative charged surface: 207.937  Volume: 396
  Hydrophobic surface: 569.116  Hydrophilic surface: 82.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.