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ENAMINE-ZINC05704777

 MMsINC code: MMs01636851
Type: Neutral
Formula: C20H25N2O3+
SMILES:   o1cccc1C([NH+]1CCCC1)CNC(=O)\C=C\c1ccc(OC)cc1
InChI:   InChI=1/C20H24N2O3/c1-24-17-9-6-16(7-10-17)8-11-20(23)21-15-18(19-5-4-14-25-19)22-12-2-3-13-22/h4-11,14,18H,2-3,12-13,15H2,1H3,(H,21,23)/p+1/b11-8+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.431 g/mol  logS: -4.03256  SlogP: 1.9331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392236  Sterimol/B1: 3.37278  Sterimol/B2: 3.89068  Sterimol/B3: 5.23586
  Sterimol/B4: 5.4466  Sterimol/L: 19.6862 
 
 Surface and Volume Properties
  Accessible surface: 649.696  Positive charged surface: 448.862  Negative charged surface: 200.834  Volume: 351
  Hydrophobic surface: 576.187  Hydrophilic surface: 73.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01636852
ENAMINE-ZINC05704777