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CHEMDIV-ZINC04909649

 MMsINC code: MMs00964062
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N(C)C1CCCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H29N3O2/c1-28(17-10-4-3-5-11-17)26(31)23-19-13-6-7-14-20(19)25(30)29(2)24(23)21-16-27-22-15-9-8-12-18(21)22/h6-9,12-17,23-24,27H,3-5,10-11H2,1-2H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.07897  SlogP: 4.965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246145  Sterimol/B1: 2.15028  Sterimol/B2: 5.61484  Sterimol/B3: 5.65756
  Sterimol/B4: 7.6744  Sterimol/L: 14.9379 
 
 Surface and Volume Properties
  Accessible surface: 628.192  Positive charged surface: 433.147  Negative charged surface: 191.889  Volume: 410.625
  Hydrophobic surface: 555.416  Hydrophilic surface: 72.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.