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ASINEX-ZINC04968677

 MMsINC code: MMs00417749
Type: Ionized
Formula: C14H30N3O+
SMILES:   O=C(N(C(C)C)C(C)C)C(N1CC[NH+](CC1)C)C
InChI:   InChI=1/C14H29N3O/c1-11(2)17(12(3)4)14(18)13(5)16-9-7-15(6)8-10-16/h11-13H,7-10H2,1-6H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.414 g/mol  logS: -1.2134  SlogP: -0.1494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144576  Sterimol/B1: 2.30846  Sterimol/B2: 3.0197  Sterimol/B3: 4.86825
  Sterimol/B4: 6.14394  Sterimol/L: 14.1202 
 
 Surface and Volume Properties
  Accessible surface: 519.725  Positive charged surface: 429.239  Negative charged surface: 90.4859  Volume: 292.25
  Hydrophobic surface: 381.399  Hydrophilic surface: 138.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00417748
ASINEX-ZINC04968677