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ASINEX-ZINC04488640

 MMsINC code: MMs00342461
Type: Neutral
Formula: C12H21N3O
SMILES:   O1CCN(CC1)CCNCc1n(ccc1)C
InChI:   InChI=1/C12H21N3O/c1-14-5-2-3-12(14)11-13-4-6-15-7-9-16-10-8-15/h2-3,5,13H,4,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.32 g/mol  logS: 0.1951  SlogP: 1.0725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635641  Sterimol/B1: 2.26886  Sterimol/B2: 2.51978  Sterimol/B3: 4.12777
  Sterimol/B4: 5.88277  Sterimol/L: 14.9229 
 
 Surface and Volume Properties
  Accessible surface: 489.015  Positive charged surface: 406.156  Negative charged surface: 82.8586  Volume: 239.375
  Hydrophobic surface: 428.402  Hydrophilic surface: 60.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00342462
ASINEX-ZINC04488640