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ANALYTICONDISCOVERY-ZINC05434176

 MMsINC code: MMs00038077
Type: Ionized
Formula: C21H32N3O2+
SMILES:   OCCN(C(=O)CC1CC[NH+](CC1CC)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C21H31N3O2/c1-3-16-14-24(9-8-17(16)12-21(26)23(2)10-11-25)15-18-13-22-20-7-5-4-6-19(18)20/h4-7,13,16-17,22,25H,3,8-12,14-15H2,1-2H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -2.6135  SlogP: 1.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792858  Sterimol/B1: 2.02894  Sterimol/B2: 3.33904  Sterimol/B3: 4.35032
  Sterimol/B4: 9.56664  Sterimol/L: 16.7154 
 
 Surface and Volume Properties
  Accessible surface: 654.607  Positive charged surface: 488.612  Negative charged surface: 163.643  Volume: 379.75
  Hydrophobic surface: 513.734  Hydrophilic surface: 140.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00038076
ANALYTICONDISCOVERY-ZINC05434176