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ASINEX-ZINC05018497

 MMsINC code: MMs00437329
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1NC(C(C(OC)=O)=C(N1)CN1CC(CCC1)C)c1ccccc1C
InChI:   InChI=1/C20H27N3O3/c1-13-7-6-10-23(11-13)12-16-17(19(24)26-3)18(22-20(25)21-16)15-9-5-4-8-14(15)2/h4-5,8-9,13,18H,6-7,10-12H2,1-3H3,(H2,21,22,25)/t13-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.83793  SlogP: 2.60342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104087  Sterimol/B1: 2.8831  Sterimol/B2: 3.33698  Sterimol/B3: 4.93927
  Sterimol/B4: 7.75373  Sterimol/L: 16.7154 
 
 Surface and Volume Properties
  Accessible surface: 607.692  Positive charged surface: 430.546  Negative charged surface: 177.146  Volume: 352.875
  Hydrophobic surface: 477.82  Hydrophilic surface: 129.872
 
 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


MMs00437330
ASINEX-ZINC05018497