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AURORAFEINCHEMIE-ZINC06187802

 MMsINC code: MMs00476781
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1cc(cc(c1)C)C
InChI:   InChI=1/C24H23N3O/c1-16-12-17(2)14-19(13-16)24(28)27-22(15-18-8-4-3-5-9-18)23-25-20-10-6-7-11-21(20)26-23/h3-14,22H,15H2,1-2H3,(H,25,26)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -6.32764  SlogP: 4.98901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057156  Sterimol/B1: 2.23129  Sterimol/B2: 2.31165  Sterimol/B3: 4.74611
  Sterimol/B4: 11.2499  Sterimol/L: 17.325 
 
 Surface and Volume Properties
  Accessible surface: 658.489  Positive charged surface: 394.522  Negative charged surface: 263.966  Volume: 375.625
  Hydrophobic surface: 607.668  Hydrophilic surface: 50.821
 
 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.