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AURORAFEINCHEMIE-ZINC06506866

 MMsINC code: MMs00476953
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)CCc1ccccc1
InChI:   InChI=1/C24H23N3O/c28-23(16-15-18-9-3-1-4-10-18)25-22(17-19-11-5-2-6-12-19)24-26-20-13-7-8-14-21(20)27-24/h1-14,22H,15-17H2,(H,25,28)(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -5.32319  SlogP: 4.69114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489506  Sterimol/B1: 2.63203  Sterimol/B2: 3.13284  Sterimol/B3: 3.81582
  Sterimol/B4: 9.68192  Sterimol/L: 18.4139 
 
 Surface and Volume Properties
  Accessible surface: 651.743  Positive charged surface: 383.303  Negative charged surface: 268.44  Volume: 374.5
  Hydrophobic surface: 595.461  Hydrophilic surface: 56.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.