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CHEMDIV-ZINC06769315

MMsINC code: MMs01018474

Type: Neutral
Formula: C19H26N2O2
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H26N2O2/c1-13-5-3-6-17(14(13)2)20-19(23)15-8-10-16(11-9-15)21-12-4-7-18(21)22/h8-11,13-14,17H,3-7,12H2,1-2H3,(H,20,23)/t13-,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.8129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -4.04777  SlogP: 3.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342545  Sterimol/B1: 2.42071  Sterimol/B2: 2.63623  Sterimol/B3: 4.29209
  Sterimol/B4: 5.79236  Sterimol/L: 18.2187 
 
 Surface and Volume Properties
  Accessible surface: 579.147  Positive charged surface: 392.564  Negative charged surface: 186.583  Volume: 320.625
  Hydrophobic surface: 470.464  Hydrophilic surface: 108.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.