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PUBCHEM-ZINC06168227

 MMsINC code: MMs03576739
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N(C(C(CC)C)C(=O)N2CCCC2)C(c2c1cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H29N3O2/c1-3-17(2)23(26(31)28-14-8-9-15-28)29-24(19-11-4-5-12-20(19)25(29)30)21-16-27-22-13-7-6-10-18(21)22/h4-7,10-13,16-17,23-24,27H,3,8-9,14-15H2,1-2H3/t17-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.47015  SlogP: 4.8457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35571  Sterimol/B1: 3.98085  Sterimol/B2: 4.85042  Sterimol/B3: 5.41864
  Sterimol/B4: 8.25949  Sterimol/L: 13.6313 
 
 Surface and Volume Properties
  Accessible surface: 646.232  Positive charged surface: 413.665  Negative charged surface: 231.741  Volume: 412.25
  Hydrophobic surface: 550.292  Hydrophilic surface: 95.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.