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CHEMBRIDGE-ZINC02865121

 MMsINC code: MMs00729146
Type: Neutral
Formula: C28H29N3
SMILES:   n1c(cc(nc1-c1ccccc1)Nc1ccc(cc1)CCCCCC)-c1ccccc1
InChI:   InChI=1/C28H29N3/c1-2-3-4-7-12-22-17-19-25(20-18-22)29-27-21-26(23-13-8-5-9-14-23)30-28(31-27)24-15-10-6-11-16-24/h5-6,8-11,13-21H,2-4,7,12H2,1H3,(H,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.561 g/mol  logS: -10.3502  SlogP: 7.67697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023578  Sterimol/B1: 2.50947  Sterimol/B2: 4.92531  Sterimol/B3: 5.8041
  Sterimol/B4: 6.81614  Sterimol/L: 22.6558 
 
 Surface and Volume Properties
  Accessible surface: 763.172  Positive charged surface: 464.18  Negative charged surface: 287.362  Volume: 433.25
  Hydrophobic surface: 689.859  Hydrophilic surface: 73.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.