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PUBCHEM-ZINC05700259

 MMsINC code: MMs03352912
Type: Ionized
Formula: C23H31N2O2+
SMILES:   O(C(=O)C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)C
InChI:   InChI=1/C23H30N2O2/c1-27-22(26)15-24-12-13-25-20-11-10-17(16-6-3-2-4-7-16)14-19(20)18-8-5-9-21(24)23(18)25/h10-11,14,16,21H,2-9,12-13,15H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -5.66117  SlogP: 3.49977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0458604  Sterimol/B1: 2.70662  Sterimol/B2: 2.93314  Sterimol/B3: 4.50405
  Sterimol/B4: 7.32416  Sterimol/L: 20.7119 
 
 Surface and Volume Properties
  Accessible surface: 652.503  Positive charged surface: 524.074  Negative charged surface: 123.241  Volume: 380.375
  Hydrophobic surface: 597.048  Hydrophilic surface: 55.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03352911
PUBCHEM-ZINC05700259