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ASINEX-ZINC02505908

 MMsINC code: MMs00274055
Type: Ionized
Formula: C10H22NO+
SMILES:   OCCCC[NH2+]C1CCCCC1
InChI:   InChI=1/C10H21NO/c12-9-5-4-8-11-10-6-2-1-3-7-10/h10-12H,1-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.21514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -1.00523  SlogP: 0.655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537643  Sterimol/B1: 2.61852  Sterimol/B2: 3.19196  Sterimol/B3: 3.52153
  Sterimol/B4: 4.12541  Sterimol/L: 14.5261 
 
 Surface and Volume Properties
  Accessible surface: 425.369  Positive charged surface: 361.991  Negative charged surface: 63.3783  Volume: 199.875
  Hydrophobic surface: 350.193  Hydrophilic surface: 75.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00274054
ASINEX-ZINC02505908