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CHEMBRIDGE-ZINC04980972

 MMsINC code: MMs00818297
Type: Ionized
Formula: C22H31N2O+
SMILES:   O(C)c1ccc(C[NH+]2CCN(CC2)c2cc(ccc2C)C)c(C)c1C
InChI:   InChI=1/C22H30N2O/c1-16-6-7-17(2)21(14-16)24-12-10-23(11-13-24)15-20-8-9-22(25-5)19(4)18(20)3/h6-9,14H,10-13,15H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.503 g/mol  logS: -4.42169  SlogP: 3.10038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112169  Sterimol/B1: 2.14472  Sterimol/B2: 4.15306  Sterimol/B3: 4.51995
  Sterimol/B4: 7.36779  Sterimol/L: 18.3477 
 
 Surface and Volume Properties
  Accessible surface: 637.885  Positive charged surface: 480.307  Negative charged surface: 157.578  Volume: 373.625
  Hydrophobic surface: 611.405  Hydrophilic surface: 26.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00818296
CHEMBRIDGE-ZINC04980972