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CHEMBRIDGE-ZINC01009405

 MMsINC code: MMs00651808
Type: Neutral
Formula: C26H23N3O
SMILES:   O=C(N1CCCCC1)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H23N3O/c30-26(29-16-8-3-9-17-29)21-14-15-22-23(18-21)28-25(20-12-6-2-7-13-20)24(27-22)19-10-4-1-5-11-19/h1-2,4-7,10-15,18H,3,8-9,16-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.49 g/mol  logS: -6.26873  SlogP: 5.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614645  Sterimol/B1: 3.32385  Sterimol/B2: 3.48197  Sterimol/B3: 4.6104
  Sterimol/B4: 7.9716  Sterimol/L: 18.227 
 
 Surface and Volume Properties
  Accessible surface: 656.77  Positive charged surface: 422.201  Negative charged surface: 230.028  Volume: 389.5
  Hydrophobic surface: 587.7  Hydrophilic surface: 69.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.