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CHEMDIV-ZINC04134265

 MMsINC code: MMs00928531
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.151 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: 0.376506  Sterimol/B1: 3.2319  Sterimol/B2: 4.00244  Sterimol/B3: 7.45631
  Sterimol/B4: 8.72013  Sterimol/L: 12.7052 
 
 Surface and Volume Properties
  Accessible surface: 636.112  Positive charged surface: 424.834  Negative charged surface: 209.135  Volume: 413.625
  Hydrophobic surface: 527.762  Hydrophilic surface: 108.35
 
 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.