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ASINEX-ZINC05017539

 MMsINC code: MMs00436623
Type: Neutral
Formula: C19H25N3O3
SMILES:   O=C1NC(C(C(OC)=O)=C(N1)CN1CCCCC1)c1ccccc1C
InChI:   InChI=1/C19H25N3O3/c1-13-8-4-5-9-14(13)17-16(18(23)25-2)15(20-19(24)21-17)12-22-10-6-3-7-11-22/h4-5,8-9,17H,3,6-7,10-12H2,1-2H3,(H2,20,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.63616  SlogP: 2.35742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114266  Sterimol/B1: 2.16259  Sterimol/B2: 4.13291  Sterimol/B3: 5.42508
  Sterimol/B4: 6.90365  Sterimol/L: 15.2641 
 
 Surface and Volume Properties
  Accessible surface: 577.222  Positive charged surface: 427.311  Negative charged surface: 149.911  Volume: 334.625
  Hydrophobic surface: 484.83  Hydrophilic surface: 92.392
 
 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


MMs00436624
ASINEX-ZINC05017539