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ENAMINE-ZINC03504455

 MMsINC code: MMs01478810
Type: Ionized
Formula: C19H25N2O2+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)c1ccccc1C
InChI:   InChI=1/C19H24N2O2/c1-15-8-3-4-9-16(15)19(22)20-14-17(18-10-7-13-23-18)21-11-5-2-6-12-21/h3-4,7-10,13,17H,2,5-6,11-12,14H2,1H3,(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)=30.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -4.15205  SlogP: 2.22342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153279  Sterimol/B1: 2.737  Sterimol/B2: 3.16487  Sterimol/B3: 5.72801
  Sterimol/B4: 7.31664  Sterimol/L: 15.2462 
 
 Surface and Volume Properties
  Accessible surface: 572.662  Positive charged surface: 388.177  Negative charged surface: 184.485  Volume: 327.875
  Hydrophobic surface: 541.836  Hydrophilic surface: 30.826
 
 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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Parent related molecule:


MMs01478809
ENAMINE-ZINC03504455