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ENAMINE-ZINC03349101

 MMsINC code: MMs01388377
Type: Neutral
Formula: C12H23N3O2
SMILES:   O=C(NC(=O)NC(C)(C)C)CN1CCCCC1
InChI:   InChI=1/C12H23N3O2/c1-12(2,3)14-11(17)13-10(16)9-15-7-5-4-6-8-15/h4-9H2,1-3H3,(H2,13,14,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.335 g/mol  logS: -1.62531  SlogP: 1.0966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521193  Sterimol/B1: 2.01803  Sterimol/B2: 3.66729  Sterimol/B3: 4.00821
  Sterimol/B4: 4.81143  Sterimol/L: 15.6864 
 
 Surface and Volume Properties
  Accessible surface: 492.542  Positive charged surface: 383.546  Negative charged surface: 108.996  Volume: 247.5
  Hydrophobic surface: 361.347  Hydrophilic surface: 131.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01388378
ENAMINE-ZINC03349101