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ENAMINE-ZINC03335432

 MMsINC code: MMs01379450
Type: Ionized
Formula: C23H27N2O+
SMILES:   Oc1ccc2c(cccc2)c1C[NH+]1CC(N(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C23H26N2O/c1-17-6-5-8-20(14-17)25-13-12-24(15-18(25)2)16-22-21-9-4-3-7-19(21)10-11-23(22)26/h3-11,14,18,26H,12-13,15-16H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.482 g/mol  logS: -5.41959  SlogP: 3.41382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115977  Sterimol/B1: 2.2967  Sterimol/B2: 3.57034  Sterimol/B3: 5.93365
  Sterimol/B4: 7.00488  Sterimol/L: 16.3039 
 
 Surface and Volume Properties
  Accessible surface: 628.711  Positive charged surface: 414.374  Negative charged surface: 204.565  Volume: 369.5
  Hydrophobic surface: 558.821  Hydrophilic surface: 69.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01379449
ENAMINE-ZINC03335432