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CHEMBLOCK-ZINC00034176

 MMsINC code: MMs00486524
Type: Ionized
Formula: C18H23N2O2+
SMILES:   OCC([NH2+]Cc1ccccc1)CC(=O)NCc1ccccc1
InChI:   InChI=1/C18H22N2O2/c21-14-17(19-12-15-7-3-1-4-8-15)11-18(22)20-13-16-9-5-2-6-10-16/h1-10,17,19,21H,11-14H2,(H,20,22)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -2.72084  SlogP: 1.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647002  Sterimol/B1: 2.68742  Sterimol/B2: 3.22145  Sterimol/B3: 4.0878
  Sterimol/B4: 8.37903  Sterimol/L: 17.7067 
 
 Surface and Volume Properties
  Accessible surface: 598.997  Positive charged surface: 403.707  Negative charged surface: 195.29  Volume: 313.625
  Hydrophobic surface: 506.087  Hydrophilic surface: 92.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00486523
CHEMBLOCK-ZINC00034176