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IBS-ZINC02353392

 MMsINC code: MMs01841100
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C(N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)NCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C27H25N3O2/c1-19-12-14-21(15-13-19)26(31)29-24(27(32)28-17-20-8-4-3-5-9-20)16-22-18-30(2)25-11-7-6-10-23(22)25/h3-16,18H,17H2,1-2H3,(H,28,32)(H,29,31)/b24-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.46858  SlogP: 5.19962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486701  Sterimol/B1: 3.36021  Sterimol/B2: 4.30518  Sterimol/B3: 6.13674
  Sterimol/B4: 8.96838  Sterimol/L: 18.1035 
 
 Surface and Volume Properties
  Accessible surface: 718.283  Positive charged surface: 408.088  Negative charged surface: 305.087  Volume: 425.75
  Hydrophobic surface: 646.104  Hydrophilic surface: 72.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.