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ASINEX-ZINC04497870

 MMsINC code: MMs00343199
Type: Neutral
Formula: C12H23N3O2
SMILES:   O=C(NCC1N(CCC1)CC)C(=O)NC(C)C
InChI:   InChI=1/C12H23N3O2/c1-4-15-7-5-6-10(15)8-13-11(16)12(17)14-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,16)(H,14,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.335 g/mol  logS: -1.36758  SlogP: 0.1115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350723  Sterimol/B1: 2.3802  Sterimol/B2: 2.63913  Sterimol/B3: 3.24596
  Sterimol/B4: 6.4834  Sterimol/L: 16.0809 
 
 Surface and Volume Properties
  Accessible surface: 517.609  Positive charged surface: 385.618  Negative charged surface: 131.991  Volume: 252.625
  Hydrophobic surface: 361.812  Hydrophilic surface: 155.797
 
 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


MMs00343200
ASINEX-ZINC04497870