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CHEMDIV-ZINC05055278

 MMsINC code: MMs00984291
Type: Neutral
Formula: C20H26N2O
SMILES:   O=C(NC1CCCCCC1)C(n1cccc1)Cc1ccccc1
InChI:   InChI=1/C20H26N2O/c23-20(21-18-12-6-1-2-7-13-18)19(22-14-8-9-15-22)16-17-10-4-3-5-11-17/h3-5,8-11,14-15,18-19H,1-2,6-7,12-13,16H2,(H,21,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -3.71041  SlogP: 4.20637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985303  Sterimol/B1: 3.51554  Sterimol/B2: 3.78172  Sterimol/B3: 4.07044
  Sterimol/B4: 6.48137  Sterimol/L: 16.867 
 
 Surface and Volume Properties
  Accessible surface: 579.167  Positive charged surface: 386.849  Negative charged surface: 192.317  Volume: 330.125
  Hydrophobic surface: 538.908  Hydrophilic surface: 40.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.