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ENAMINE-ZINC07002588

 MMsINC code: MMs01718364
Type: Ionized
Formula: C17H32N2O+2
SMILES:   O(C)c1ccc(cc1)C[NH2+]C(CCC[NH+](CC)CC)C
InChI:   InChI=1/C17H30N2O/c1-5-19(6-2)13-7-8-15(3)18-14-16-9-11-17(20-4)12-10-16/h9-12,15,18H,5-8,13-14H2,1-4H3/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.456 g/mol  logS: -2.41004  SlogP: 1.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116496  Sterimol/B1: 2.46339  Sterimol/B2: 3.37877  Sterimol/B3: 6.40903
  Sterimol/B4: 8.30998  Sterimol/L: 15.399 
 
 Surface and Volume Properties
  Accessible surface: 624.552  Positive charged surface: 488.343  Negative charged surface: 136.209  Volume: 329.25
  Hydrophobic surface: 520.618  Hydrophilic surface: 103.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01718363
ENAMINE-ZINC07002588