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AURORAFEINCHEMIE-ZINC04085246

 MMsINC code: MMs00468022
Type: Neutral
Formula: C27H23N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NCCc1ccccc1)cccc3
InChI:   InChI=1/C27H23N3O2/c31-26(28-15-14-17-8-2-1-3-9-17)23-16-21-18-10-6-7-13-22(18)29-24(21)25-19-11-4-5-12-20(19)27(32)30(23)25/h1-13,23,25,29H,14-16H2,(H,28,31)/t23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -5.94395  SlogP: 4.09214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349695  Sterimol/B1: 2.40363  Sterimol/B2: 4.27815  Sterimol/B3: 6.68422
  Sterimol/B4: 7.16506  Sterimol/L: 19.2841 
 
 Surface and Volume Properties
  Accessible surface: 712.996  Positive charged surface: 414.216  Negative charged surface: 292.739  Volume: 408.125
  Hydrophobic surface: 635.823  Hydrophilic surface: 77.173
 
 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.