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PUBCHEM-ZINC06173663

 MMsINC code: MMs03580085
Type: Neutral
Formula: C27H23N3O2
SMILES:   OC(CNC(=O)C=1NC(=C2N=C3C(=C2C=1)C=CC=C3)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C27H23N3O2/c1-17-11-13-19(14-12-17)25-26-21(20-9-5-6-10-22(20)29-26)15-23(30-25)27(32)28-16-24(31)18-7-3-2-4-8-18/h2-15,24,30-31H,16H2,1H3,(H,28,32)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=162.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -6.9548  SlogP: 3.97322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268361  Sterimol/B1: 2.06037  Sterimol/B2: 3.48579  Sterimol/B3: 3.82913
  Sterimol/B4: 13.0215  Sterimol/L: 19.9546 
 
 Surface and Volume Properties
  Accessible surface: 732.608  Positive charged surface: 410.112  Negative charged surface: 316.684  Volume: 412.5
  Hydrophobic surface: 638.683  Hydrophilic surface: 93.925
 
 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.