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NCID-ZINC01724728

 MMsINC code: MMs02348675
Type: Ionized
Formula: C18H25N2O2+
SMILES:   O(C)c1ccc(cc1)CNCC[NH2+]Cc1ccc(OC)cc1
InChI:   InChI=1/C18H24N2O2/c1-21-17-7-3-15(4-8-17)13-19-11-12-20-14-16-5-9-18(22-2)10-6-16/h3-10,19-20H,11-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -2.73659  SlogP: 2.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299347  Sterimol/B1: 2.51303  Sterimol/B2: 2.80036  Sterimol/B3: 4.68503
  Sterimol/B4: 4.69698  Sterimol/L: 22.676 
 
 Surface and Volume Properties
  Accessible surface: 638.284  Positive charged surface: 493.939  Negative charged surface: 144.345  Volume: 323.625
  Hydrophobic surface: 566.747  Hydrophilic surface: 71.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02348674
NCID-ZINC01724728