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ENAMINE-ZINC05704790

MMsINC code: MMs01636878

Type: Ionized
Formula: C19H25N2O2+
SMILES:   o1cccc1C([NH+]1CCCC1)CNC(=O)c1cc(ccc1C)C
InChI:   InChI=1/C19H24N2O2/c1-14-7-8-15(2)16(12-14)19(22)20-13-17(18-6-5-11-23-18)21-9-3-4-10-21/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H,20,22)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.2608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -4.4242  SlogP: 2.14174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173995  Sterimol/B1: 2.16045  Sterimol/B2: 2.64436  Sterimol/B3: 7.09169
  Sterimol/B4: 7.53933  Sterimol/L: 15.6574 
 
 Surface and Volume Properties
  Accessible surface: 591.55  Positive charged surface: 410.09  Negative charged surface: 181.46  Volume: 329
  Hydrophobic surface: 539.482  Hydrophilic surface: 52.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs01636877
ENAMINE-ZINC05704790