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IBS-ZINC02122833

 MMsINC code: MMs01790597
Type: Neutral
Formula: C27H23N3O
SMILES:   O=C(NCc1ccccc1)c1nc(c2[nH]c3c(c2c1)cccc3)CCc1ccccc1
InChI:   InChI=1/C27H23N3O/c31-27(28-18-20-11-5-2-6-12-20)25-17-22-21-13-7-8-14-23(21)30-26(22)24(29-25)16-15-19-9-3-1-4-10-19/h1-14,17,30H,15-16,18H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.501 g/mol  logS: -6.34759  SlogP: 5.69764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391618  Sterimol/B1: 2.54533  Sterimol/B2: 3.70339  Sterimol/B3: 3.7124
  Sterimol/B4: 12.4886  Sterimol/L: 18.3895 
 
 Surface and Volume Properties
  Accessible surface: 732.242  Positive charged surface: 399.656  Negative charged surface: 321.486  Volume: 409.625
  Hydrophobic surface: 662.04  Hydrophilic surface: 70.202
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.