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IFLAB-ZINC04262920

MMsINC code: MMs02031493

Type: Neutral
Formula: C19H26N2O2
SMILES:   O(CC)c1ccc(NC(=O)NC23CC4CC(C2)CC(C3)C4)cc1
InChI:   InChI=1/C19H26N2O2/c1-2-23-17-5-3-16(4-6-17)20-18(22)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,2,7-12H2,1H3,(H2,20,21,22)/t13-,14+,15-,19-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.4307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -4.63226  SlogP: 4.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520575  Sterimol/B1: 3.06152  Sterimol/B2: 3.78087  Sterimol/B3: 3.9104
  Sterimol/B4: 5.09446  Sterimol/L: 18.0942 
 
 Surface and Volume Properties
  Accessible surface: 573.002  Positive charged surface: 431.332  Negative charged surface: 141.67  Volume: 313.5
  Hydrophobic surface: 493.12  Hydrophilic surface: 79.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.