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ASINEX-ZINC04968700

 MMsINC code: MMs00417779
Type: Ionized
Formula: C14H30N3O3+
SMILES:   O(CCN(C(=O)CN1CC[NH+](CC1)CC)CCOC)C
InChI:   InChI=1/C14H29N3O3/c1-4-15-5-7-16(8-6-15)13-14(18)17(9-11-19-2)10-12-20-3/h4-13H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.412 g/mol  logS: -0.18984  SlogP: -1.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870428  Sterimol/B1: 2.76867  Sterimol/B2: 4.76246  Sterimol/B3: 5.4245
  Sterimol/B4: 5.93781  Sterimol/L: 16.4983 
 
 Surface and Volume Properties
  Accessible surface: 595.506  Positive charged surface: 548.049  Negative charged surface: 47.457  Volume: 311.5
  Hydrophobic surface: 517.542  Hydrophilic surface: 77.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00417778
ASINEX-ZINC04968700