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PUBCHEM-ZINC05248065

 MMsINC code: MMs03227705
Type: Ionized
Formula: C18H22N3O2+
SMILES:   O=C1N(CC[NH+](C)C)C(=O)C2C1CCc1[nH]c3c(c12)cccc3
InChI:   InChI=1/C18H21N3O2/c1-20(2)9-10-21-17(22)12-7-8-14-15(16(12)18(21)23)11-5-3-4-6-13(11)19-14/h3-6,12,16,19H,7-10H2,1-2H3/p+1/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -2.35564  SlogP: 0.32717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113577  Sterimol/B1: 3.57084  Sterimol/B2: 4.08542  Sterimol/B3: 4.8583
  Sterimol/B4: 5.58378  Sterimol/L: 15.3135 
 
 Surface and Volume Properties
  Accessible surface: 553.273  Positive charged surface: 414.048  Negative charged surface: 134.665  Volume: 307.375
  Hydrophobic surface: 414.384  Hydrophilic surface: 138.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03227704
PUBCHEM-ZINC05248065