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CHEMBRIDGE-ZINC04980508

 MMsINC code: MMs00817893
Type: Tautomer
Formula: C17H31N3+2
SMILES:   [NH+]1(CC[NH+](CC1)CC)Cc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C17H29N3/c1-4-18-11-13-19(14-12-18)15-16-7-9-17(10-8-16)20(5-2)6-3/h7-10H,4-6,11-15H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.456 g/mol  logS: -2.16332  SlogP: 0.1025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946643  Sterimol/B1: 2.32805  Sterimol/B2: 3.95586  Sterimol/B3: 4.94449
  Sterimol/B4: 6.24321  Sterimol/L: 16.9795 
 
 Surface and Volume Properties
  Accessible surface: 577.756  Positive charged surface: 469.853  Negative charged surface: 107.902  Volume: 321.875
  Hydrophobic surface: 456.805  Hydrophilic surface: 120.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00817892
CHEMBRIDGE-ZINC04980508