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ASINEX-ZINC04969422

 MMsINC code: MMs00418450
Type: Neutral
Formula: C12H25N3O2
SMILES:   O1CCN(CC1)C(=O)C(NCCCN(C)C)C
InChI:   InChI=1/C12H25N3O2/c1-11(13-5-4-6-14(2)3)12(16)15-7-9-17-10-8-15/h11,13H,4-10H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -0.14241  SlogP: -0.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574128  Sterimol/B1: 2.19138  Sterimol/B2: 2.49675  Sterimol/B3: 5.01831
  Sterimol/B4: 5.12728  Sterimol/L: 16.681 
 
 Surface and Volume Properties
  Accessible surface: 514.167  Positive charged surface: 448.121  Negative charged surface: 66.0454  Volume: 260.875
  Hydrophobic surface: 433.112  Hydrophilic surface: 81.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00418451
ASINEX-ZINC04969422