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ENAMINE-ZINC03427013

 MMsINC code: MMs01435208
Type: Ionized
Formula: C23H27N2O+
SMILES:   Oc1c2c(cccc2)c(cc1)C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C23H26N2O/c1-17-6-5-9-22(18(17)2)25-14-12-24(13-15-25)16-19-10-11-23(26)21-8-4-3-7-20(19)21/h3-11,26H,12-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.482 g/mol  logS: -5.25285  SlogP: 3.33374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809404  Sterimol/B1: 3.27405  Sterimol/B2: 3.79086  Sterimol/B3: 4.4633
  Sterimol/B4: 6.34046  Sterimol/L: 17.0653 
 
 Surface and Volume Properties
  Accessible surface: 620.309  Positive charged surface: 408.643  Negative charged surface: 203.292  Volume: 373
  Hydrophobic surface: 553.837  Hydrophilic surface: 66.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01435207
ENAMINE-ZINC03427013