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ASINEX-ZINC04497940

 MMsINC code: MMs00343238
Type: Neutral
Formula: C13H25N3O2
SMILES:   O=C(NCC1N(CCC1)CC)C(=O)NC(CC)C
InChI:   InChI=1/C13H25N3O2/c1-4-10(3)15-13(18)12(17)14-9-11-7-6-8-16(11)5-2/h10-11H,4-9H2,1-3H3,(H,14,17)(H,15,18)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.362 g/mol  logS: -1.56935  SlogP: 0.5016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765108  Sterimol/B1: 2.23189  Sterimol/B2: 4.03989  Sterimol/B3: 4.83628
  Sterimol/B4: 6.02692  Sterimol/L: 15.4587 
 
 Surface and Volume Properties
  Accessible surface: 534.236  Positive charged surface: 395.323  Negative charged surface: 138.913  Volume: 271.25
  Hydrophobic surface: 381.619  Hydrophilic surface: 152.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00343239
ASINEX-ZINC04497940