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PUBCHEM-ZINC05985226

 MMsINC code: MMs03477615
Type: Ionized
Formula: C18H23N2O2+
SMILES:   O(C)c1c2c(ccc1OC)C([NH2+]CC2)c1ncc(cc1)CC
InChI:   InChI=1/C18H22N2O2/c1-4-12-5-7-15(20-11-12)17-13-6-8-16(21-2)18(22-3)14(13)9-10-19-17/h5-8,11,17,19H,4,9-10H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -2.72399  SlogP: 1.96554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10542  Sterimol/B1: 2.36298  Sterimol/B2: 3.63594  Sterimol/B3: 5.34878
  Sterimol/B4: 7.6051  Sterimol/L: 15.0491 
 
 Surface and Volume Properties
  Accessible surface: 572.414  Positive charged surface: 463.113  Negative charged surface: 109.302  Volume: 311.375
  Hydrophobic surface: 501.852  Hydrophilic surface: 70.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03477614
PUBCHEM-ZINC05985226