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ASINEX-ZINC02522935

 MMsINC code: MMs00274329
Type: Neutral
Formula: C10H16N2O
SMILES:   OCCCNC(C)c1ccncc1
InChI:   InChI=1/C10H16N2O/c1-9(12-5-2-8-13)10-3-6-11-7-4-10/h3-4,6-7,9,12-13H,2,5,8H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -0.19368  SlogP: 1.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107721  Sterimol/B1: 2.2061  Sterimol/B2: 2.41609  Sterimol/B3: 4.5232
  Sterimol/B4: 5.72645  Sterimol/L: 13.6844 
 
 Surface and Volume Properties
  Accessible surface: 419.284  Positive charged surface: 331.164  Negative charged surface: 88.1205  Volume: 194.375
  Hydrophobic surface: 319.102  Hydrophilic surface: 100.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00274330
ASINEX-ZINC02522935