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AURORAFEINCHEMIE-ZINC04086500

 MMsINC code: MMs00468249
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NCC(C)C)cccc3
InChI:   InChI=1/C23H23N3O2/c1-13(2)12-24-22(27)19-11-17-14-7-5-6-10-18(14)25-20(17)21-15-8-3-4-9-16(15)23(28)26(19)21/h3-10,13,19,21,25H,11-12H2,1-2H3,(H,24,27)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -4.84533  SlogP: 3.50547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116452  Sterimol/B1: 2.24268  Sterimol/B2: 5.2174  Sterimol/B3: 5.57001
  Sterimol/B4: 7.81409  Sterimol/L: 16.2192 
 
 Surface and Volume Properties
  Accessible surface: 633.714  Positive charged surface: 382.568  Negative charged surface: 245.607  Volume: 364.25
  Hydrophobic surface: 512.58  Hydrophilic surface: 121.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.