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PUBCHEM-ZINC06425627

 MMsINC code: MMs03725129
Type: Neutral
Formula: C25H27N5
SMILES:   n1(C)c(-c2ccc(cc2)C=2NCCN=2)c(cc1-c1ccc(cc1)C=1NCCN=1)CC
InChI:   InChI=1/C25H27N5/c1-3-17-16-22(18-4-8-20(9-5-18)24-26-12-13-27-24)30(2)23(17)19-6-10-21(11-7-19)25-28-14-15-29-25/h4-11,16H,3,12-15H2,1-2H3,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.526 g/mol  logS: -5.96764  SlogP: 3.98027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265664  Sterimol/B1: 2.27326  Sterimol/B2: 2.42005  Sterimol/B3: 4.40022
  Sterimol/B4: 8.56079  Sterimol/L: 21.9331 
 
 Surface and Volume Properties
  Accessible surface: 707.512  Positive charged surface: 533.701  Negative charged surface: 173.811  Volume: 408.5
  Hydrophobic surface: 564.987  Hydrophilic surface: 142.525
 
 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.