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IBS-ZINC02315809

 MMsINC code: MMs01830584
Type: Neutral
Formula: C28H24N2O2
SMILES:   O=C(N1CCCc2cc(NC(=O)Cc3c4c(ccc3)cccc4)ccc12)c1ccccc1
InChI:   InChI=1/C28H24N2O2/c31-27(19-22-12-6-11-20-8-4-5-14-25(20)22)29-24-15-16-26-23(18-24)13-7-17-30(26)28(32)21-9-2-1-3-10-21/h1-6,8-12,14-16,18H,7,13,17,19H2,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.512 g/mol  logS: -7.54386  SlogP: 5.61394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823788  Sterimol/B1: 4.1548  Sterimol/B2: 4.58283  Sterimol/B3: 5.20539
  Sterimol/B4: 5.32283  Sterimol/L: 20.0754 
 
 Surface and Volume Properties
  Accessible surface: 703.72  Positive charged surface: 413.229  Negative charged surface: 281.86  Volume: 412.375
  Hydrophobic surface: 646.408  Hydrophilic surface: 57.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.