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IBS-ZINC02116282

 MMsINC code: MMs01788835
Type: Neutral
Formula: C28H28N2O
SMILES:   O(C)c1ccc(cc1)C=1N2C3(Nc4c2cccc4)C(CCCC3)C(C=1)c1ccccc1
InChI:   InChI=1/C28H28N2O/c1-31-22-16-14-21(15-17-22)27-19-23(20-9-3-2-4-10-20)24-11-7-8-18-28(24)29-25-12-5-6-13-26(25)30(27)28/h2-6,9-10,12-17,19,23-24,29H,7-8,11,18H2,1H3/t23-,24-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.545 g/mol  logS: -6.90167  SlogP: 6.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164573  Sterimol/B1: 3.54577  Sterimol/B2: 3.62811  Sterimol/B3: 5.57235
  Sterimol/B4: 8.47345  Sterimol/L: 16.1595 
 
 Surface and Volume Properties
  Accessible surface: 663.336  Positive charged surface: 436.008  Negative charged surface: 227.328  Volume: 416.5
  Hydrophobic surface: 636.342  Hydrophilic surface: 26.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.