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IBS-ZINC04827159

 MMsINC code: MMs01899169
Type: Neutral
Formula: C27H23N3O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=C\C1=Nc2c(cccc2)C(=O)N1Cc1ccccc1)C(C)C
InChI:   InChI=1/C27H23N3O2/c1-18(2)30-24-15-9-7-12-20(24)22(27(30)32)16-25-28-23-14-8-6-13-21(23)26(31)29(25)17-19-10-4-3-5-11-19/h3-16,18H,17H2,1-2H3/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -7.03603  SlogP: 5.4776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873336  Sterimol/B1: 2.27972  Sterimol/B2: 4.90991  Sterimol/B3: 5.43778
  Sterimol/B4: 8.51841  Sterimol/L: 14.8363 
 
 Surface and Volume Properties
  Accessible surface: 669.593  Positive charged surface: 382.667  Negative charged surface: 286.926  Volume: 408
  Hydrophobic surface: 569.331  Hydrophilic surface: 100.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.