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PUBCHEM-ZINC02021323

 MMsINC code: MMs02856591
Type: Ionized
Formula: C20H28N3O2+
SMILES:   O(CCC[NH+]1CCN(CC1)c1cc(OC)ccc1)c1ccc(N)cc1
InChI:   InChI=1/C20H27N3O2/c1-24-20-5-2-4-18(16-20)23-13-11-22(12-14-23)10-3-15-25-19-8-6-17(21)7-9-19/h2,4-9,16H,3,10-15,21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -3.15238  SlogP: 1.4514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349734  Sterimol/B1: 2.57515  Sterimol/B2: 3.19383  Sterimol/B3: 4.42118
  Sterimol/B4: 7.36422  Sterimol/L: 21.447 
 
 Surface and Volume Properties
  Accessible surface: 672.003  Positive charged surface: 519.236  Negative charged surface: 152.767  Volume: 359.875
  Hydrophobic surface: 559.696  Hydrophilic surface: 112.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02856590
PUBCHEM-ZINC02021323