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NCID-ZINC01699495

 MMsINC code: MMs02329569
Type: Neutral
Formula: C25H32N4O2
SMILES:   O(CCCCCOc1ccc(cc1)CC=1NCCN=1)c1ccc(cc1)CC=1NCCN=1
InChI:   InChI=1/C25H32N4O2/c1(2-16-30-22-8-4-20(5-9-22)18-24-26-12-13-27-24)3-17-31-23-10-6-21(7-11-23)19-25-28-14-15-29-25/h4-11H,1-3,12-19H2,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -4.78771  SlogP: 3.40304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032468  Sterimol/B1: 2.98167  Sterimol/B2: 3.20932  Sterimol/B3: 5.47422
  Sterimol/B4: 5.51664  Sterimol/L: 26.377 
 
 Surface and Volume Properties
  Accessible surface: 819.378  Positive charged surface: 659.682  Negative charged surface: 159.696  Volume: 430.375
  Hydrophobic surface: 695.012  Hydrophilic surface: 124.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.