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ASINEX-ZINC04969294

 MMsINC code: MMs00418290
Type: Neutral
Formula: C10H21N3O2
SMILES:   O1CCN(CC1)C(=O)CNCCN(C)C
InChI:   InChI=1/C10H21N3O2/c1-12(2)4-3-11-9-10(14)13-5-7-15-8-6-13/h11H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.297 g/mol  logS: 0.38657  SlogP: -1.0036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476846  Sterimol/B1: 2.47434  Sterimol/B2: 3.10603  Sterimol/B3: 3.8804
  Sterimol/B4: 4.54519  Sterimol/L: 15.4225 
 
 Surface and Volume Properties
  Accessible surface: 465.675  Positive charged surface: 421.331  Negative charged surface: 44.3443  Volume: 226
  Hydrophobic surface: 398.3  Hydrophilic surface: 67.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00418291
ASINEX-ZINC04969294