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ASINEX-ZINC02509942

 MMsINC code: MMs00274136
Type: Ionized
Formula: C11H26N2O+2
SMILES:   O1CC[NH+](CC1)CCC[NH2+]CC(C)C
InChI:   InChI=1/C11H24N2O/c1-11(2)10-12-4-3-5-13-6-8-14-9-7-13/h11-12H,3-10H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.342 g/mol  logS: -0.43059  SlogP: -1.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564087  Sterimol/B1: 2.77701  Sterimol/B2: 2.95495  Sterimol/B3: 4.0004
  Sterimol/B4: 4.04052  Sterimol/L: 15.8417 
 
 Surface and Volume Properties
  Accessible surface: 480.81  Positive charged surface: 427.819  Negative charged surface: 52.991  Volume: 238.5
  Hydrophobic surface: 382.071  Hydrophilic surface: 98.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00274135
ASINEX-ZINC02509942