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CHEMDIV-ZINC02974887

 MMsINC code: MMs00900295
Type: Neutral
Formula: C25H26N4
SMILES:   n1cnc2n(cc(c2c1N1CC(CCC1)C)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H26N4/c1-18-10-12-21(13-11-18)29-16-22(20-8-4-3-5-9-20)23-24(26-17-27-25(23)29)28-14-6-7-19(2)15-28/h3-5,8-13,16-17,19H,6-7,14-15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.344 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: 0.0813915  Sterimol/B1: 4.07151  Sterimol/B2: 4.40501  Sterimol/B3: 5.32595
  Sterimol/B4: 6.68376  Sterimol/L: 17.667 
 
 Surface and Volume Properties
  Accessible surface: 654.828  Positive charged surface: 439.531  Negative charged surface: 211.78  Volume: 394.125
  Hydrophobic surface: 571.106  Hydrophilic surface: 83.722
 
 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.