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CHEMDIV-ZINC04904952

 MMsINC code: MMs00962870
Type: Neutral
Formula: C26H33N3O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NC1CCCCCC1)C1CCCCC1
InChI:   InChI=1/C26H33N3O2/c1-28-22-16-10-9-15-20(22)23-21(25(30)27-18-11-5-2-3-6-12-18)17-29(26(31)24(23)28)19-13-7-4-8-14-19/h9-10,15-19H,2-8,11-14H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.79648  SlogP: 5.5059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718216  Sterimol/B1: 3.58942  Sterimol/B2: 3.6804  Sterimol/B3: 5.08889
  Sterimol/B4: 10.7233  Sterimol/L: 15.0013 
 
 Surface and Volume Properties
  Accessible surface: 698.025  Positive charged surface: 500.863  Negative charged surface: 191.322  Volume: 421.375
  Hydrophobic surface: 650.282  Hydrophilic surface: 47.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.