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IFLAB-ZINC04138224

 MMsINC code: MMs02020895
Type: Neutral
Formula: C26H24N2O
SMILES:   O=C(NCc1cc2c3CCCCc3[nH]c2cc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H24N2O/c29-26(21-13-11-20(12-14-21)19-6-2-1-3-7-19)27-17-18-10-15-25-23(16-18)22-8-4-5-9-24(22)28-25/h1-3,6-7,10-16,28H,4-5,8-9,17H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.491 g/mol  logS: -7.104  SlogP: 5.91004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566708  Sterimol/B1: 2.83675  Sterimol/B2: 4.27999  Sterimol/B3: 4.42364
  Sterimol/B4: 7.54773  Sterimol/L: 20.4178 
 
 Surface and Volume Properties
  Accessible surface: 696.156  Positive charged surface: 416.023  Negative charged surface: 263.851  Volume: 385.5
  Hydrophobic surface: 619.146  Hydrophilic surface: 77.01
 
 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.