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CHEMDIV-ZINC04134264

 MMsINC code: MMs00928530
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N1CC(CC(C1)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H29N3O2/c1-16-12-17(2)15-29(14-16)26(31)23-19-9-4-5-10-20(19)25(30)28(3)24(23)21-13-27-22-11-7-6-8-18(21)22/h4-11,13,16-17,23-24,27H,12,14-15H2,1-3H3/t16-,17-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -4.76552  SlogP: 4.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295017  Sterimol/B1: 2.15732  Sterimol/B2: 5.07793  Sterimol/B3: 5.51138
  Sterimol/B4: 10.1806  Sterimol/L: 13.7882 
 
 Surface and Volume Properties
  Accessible surface: 640.612  Positive charged surface: 428.534  Negative charged surface: 209.759  Volume: 409.5
  Hydrophobic surface: 527.918  Hydrophilic surface: 112.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.