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ASINEX-ZINC04245023

 MMsINC code: MMs00321472
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0344 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: 0.112786  Sterimol/B1: 2.21617  Sterimol/B2: 2.38285  Sterimol/B3: 4.61545
  Sterimol/B4: 5.72567  Sterimol/L: 13.6865 
 
 Surface and Volume Properties
  Accessible surface: 415.661  Positive charged surface: 325.138  Negative charged surface: 90.5229  Volume: 194.25
  Hydrophobic surface: 317.932  Hydrophilic surface: 97.729
 
 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


MMs00321473
ASINEX-ZINC04245023