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ASINEX-ZINC01329952

 MMsINC code: MMs00236936
Type: Neutral
Formula: C15H25N3O2
SMILES:   O=C(NC1CC1)C1N(CCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C15H25N3O2/c19-14(16-12-8-9-12)13-7-4-10-18(13)15(20)17-11-5-2-1-3-6-11/h11-13H,1-10H2,(H,16,19)(H,17,20)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.384 g/mol  logS: -2.24681  SlogP: 1.7717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737617  Sterimol/B1: 3.56906  Sterimol/B2: 3.9338  Sterimol/B3: 4.31067
  Sterimol/B4: 6.55946  Sterimol/L: 15.9084 
 
 Surface and Volume Properties
  Accessible surface: 555.573  Positive charged surface: 423.236  Negative charged surface: 132.338  Volume: 286
  Hydrophobic surface: 452.43  Hydrophilic surface: 103.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.