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IBS-ZINC02137640

 MMsINC code: MMs01794183
Type: Neutral
Formula: C27H23N3O2
SMILES:   OC(CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-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/h2-15,24,29,31H,16H2,1H3,(H,28,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -6.99683  SlogP: 5.25042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329624  Sterimol/B1: 1.98376  Sterimol/B2: 3.44358  Sterimol/B3: 3.8945
  Sterimol/B4: 13.0426  Sterimol/L: 19.9448 
 
 Surface and Volume Properties
  Accessible surface: 739.903  Positive charged surface: 399.58  Negative charged surface: 323.356  Volume: 416.625
  Hydrophobic surface: 632.182  Hydrophilic surface: 107.721
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.