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ASINEX-ZINC05000579

 MMsINC code: MMs00429688
Type: Neutral
Formula: C19H35N3O2
SMILES:   O1CCN(CC1)CCCNCC(=O)NC1(C2CC(CC2)C1(C)C)C
InChI:   InChI=1/C19H35N3O2/c1-18(2)15-5-6-16(13-15)19(18,3)21-17(23)14-20-7-4-8-22-9-11-24-12-10-22/h15-16,20H,4-14H2,1-3H3,(H,21,23)/t15-,16+,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.508 g/mol  logS: -2.22281  SlogP: 1.6293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557396  Sterimol/B1: 2.65058  Sterimol/B2: 3.04016  Sterimol/B3: 4.96936
  Sterimol/B4: 5.56461  Sterimol/L: 19.1567 
 
 Surface and Volume Properties
  Accessible surface: 624.019  Positive charged surface: 513.367  Negative charged surface: 110.652  Volume: 359.625
  Hydrophobic surface: 530.456  Hydrophilic surface: 93.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00429689
ASINEX-ZINC05000579