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ASINEX-ZINC04968727

 MMsINC code: MMs00417808
Type: Ionized
Formula: C15H30N3O+
SMILES:   O=C(N1CCC(CC1)C)C(N1CC[NH+](CC1)CC)C
InChI:   InChI=1/C15H29N3O/c1-4-16-9-11-17(12-10-16)14(3)15(19)18-7-5-13(2)6-8-18/h13-14H,4-12H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.425 g/mol  logS: -1.50114  SlogP: -0.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962749  Sterimol/B1: 3.42367  Sterimol/B2: 3.70805  Sterimol/B3: 4.15024
  Sterimol/B4: 4.73513  Sterimol/L: 17.0239 
 
 Surface and Volume Properties
  Accessible surface: 541.704  Positive charged surface: 455.271  Negative charged surface: 86.4338  Volume: 296.875
  Hydrophobic surface: 433.189  Hydrophilic surface: 108.515
 
 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:


MMs00417807
ASINEX-ZINC04968727