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ASINEX-ZINC04969441

 MMsINC code: MMs00418479
Type: Ionized
Formula: C15H32N3O+
SMILES:   O=C(N1CCC(CC1)C)CNCCC[NH+](CC)CC
InChI:   InChI=1/C15H31N3O/c1-4-17(5-2)10-6-9-16-13-15(19)18-11-7-14(3)8-12-18/h14,16H,4-13H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.441 g/mol  logS: -1.42312  SlogP: 0.1493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408981  Sterimol/B1: 2.21244  Sterimol/B2: 2.5308  Sterimol/B3: 4.48221
  Sterimol/B4: 6.70939  Sterimol/L: 18.109 
 
 Surface and Volume Properties
  Accessible surface: 597.699  Positive charged surface: 494.513  Negative charged surface: 103.186  Volume: 312
  Hydrophobic surface: 469.53  Hydrophilic surface: 128.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00418478
ASINEX-ZINC04969441