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IBS-ZINC02135959

 MMsINC code: MMs01793908
Type: Neutral
Formula: C28H25N3O
SMILES:   O=C(NCCCc1ccccc1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C
InChI:   InChI=1/C28H25N3O/c1-19-13-15-21(16-14-19)26-27-23(22-11-5-6-12-24(22)30-27)18-25(31-26)28(32)29-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16,18,30H,7,10,17H2,1H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -7.46261  SlogP: 6.05409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272521  Sterimol/B1: 1.969  Sterimol/B2: 3.54746  Sterimol/B3: 3.70257
  Sterimol/B4: 12.0692  Sterimol/L: 20.747 
 
 Surface and Volume Properties
  Accessible surface: 763.541  Positive charged surface: 430.325  Negative charged surface: 316.248  Volume: 424.375
  Hydrophobic surface: 693.16  Hydrophilic surface: 70.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.