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CHEMDIV-ZINC02082425

 MMsINC code: MMs00870455
Type: Neutral
Formula: C27H26N2O
SMILES:   O=C(NCCCCc1ccccc1)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C27H26N2O/c1-20-10-9-14-22(18-20)26-19-24(23-15-5-6-16-25(23)29-26)27(30)28-17-8-7-13-21-11-3-2-4-12-21/h2-6,9-12,14-16,18-19H,7-8,13,17H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.518 g/mol  logS: -7.53501  SlogP: 5.96289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203101  Sterimol/B1: 3.27854  Sterimol/B2: 3.57731  Sterimol/B3: 3.72285
  Sterimol/B4: 10.6725  Sterimol/L: 21.2261 
 
 Surface and Volume Properties
  Accessible surface: 735.94  Positive charged surface: 436.23  Negative charged surface: 289.54  Volume: 410.125
  Hydrophobic surface: 684.078  Hydrophilic surface: 51.862
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.