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CHEMDIV-ZINC02131891

 MMsINC code: MMs00871005
Type: Neutral
Formula: C21H26N2O2
SMILES:   O=C(NC(C)c1ccccc1)CCCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H26N2O2/c1-16(18-10-5-3-6-11-18)22-20(24)14-9-15-21(25)23-17(2)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,22,24)(H,23,25)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.09151  SlogP: 4.1025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397822  Sterimol/B1: 2.08984  Sterimol/B2: 2.27469  Sterimol/B3: 5.73003
  Sterimol/B4: 5.97304  Sterimol/L: 21.2936 
 
 Surface and Volume Properties
  Accessible surface: 674.605  Positive charged surface: 416.431  Negative charged surface: 258.174  Volume: 357
  Hydrophobic surface: 563.575  Hydrophilic surface: 111.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.