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NCID-ZINC01667130

 MMsINC code: MMs02303296
Type: Ionized
Formula: C17H22NO2+
SMILES:   O(C)c1ccc(cc1)C([NH2+]C)Cc1ccc(OC)cc1
InChI:   InChI=1/C17H21NO2/c1-18-17(14-6-10-16(20-3)11-7-14)12-13-4-8-15(19-2)9-5-13/h4-11,17-18H,12H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -3.03112  SlogP: 2.27627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821628  Sterimol/B1: 2.00669  Sterimol/B2: 2.36444  Sterimol/B3: 4.98328
  Sterimol/B4: 5.6609  Sterimol/L: 18.5841 
 
 Surface and Volume Properties
  Accessible surface: 556.528  Positive charged surface: 430.325  Negative charged surface: 126.203  Volume: 294
  Hydrophobic surface: 499.836  Hydrophilic surface: 56.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02303295
NCID-ZINC01667130