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CHEMBLOCK-ZINC01422660

 MMsINC code: MMs00519228
Type: Neutral
Formula: C28H28N2O
SMILES:   O=C(NCc1cc2c3CCCCc3[nH]c2cc1)CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H28N2O/c31-28(18-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22)29-19-20-15-16-27-25(17-20)23-13-7-8-14-26(23)30-27/h1-6,9-12,15-17,24,30H,7-8,13-14,18-19H2,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.545 g/mol  logS: -6.26347  SlogP: 6.15144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651509  Sterimol/B1: 2.23368  Sterimol/B2: 3.32932  Sterimol/B3: 5.30149
  Sterimol/B4: 9.23654  Sterimol/L: 18.9359 
 
 Surface and Volume Properties
  Accessible surface: 741.134  Positive charged surface: 490.809  Negative charged surface: 244.524  Volume: 422.25
  Hydrophobic surface: 674.704  Hydrophilic surface: 66.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.