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ENAMINE-ZINC03504347

 MMsINC code: MMs01478735
Type: Neutral
Formula: C20H27N2O3+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)Cc1ccccc1OC
InChI:   InChI=1/C20H26N2O3/c1-24-18-9-4-3-8-16(18)14-20(23)21-15-17(19-10-7-13-25-19)22-11-5-2-6-12-22/h3-4,7-10,13,17H,2,5-6,11-12,14-15H2,1H3,(H,21,23)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -3.78998  SlogP: 1.85247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139852  Sterimol/B1: 2.90756  Sterimol/B2: 4.50577  Sterimol/B3: 4.9455
  Sterimol/B4: 7.36206  Sterimol/L: 14.3463 
 
 Surface and Volume Properties
  Accessible surface: 619.385  Positive charged surface: 460.851  Negative charged surface: 158.534  Volume: 352.25
  Hydrophobic surface: 601.79  Hydrophilic surface: 17.595
 
 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


MMs01478736
ENAMINE-ZINC03504347