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ANALYTICONDISCOVERY-ZINC05412840

 MMsINC code: MMs00036587
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NCC=C)c1cccnc1
InChI:   InChI=1/C18H25N3O2/c1-3-8-20-17(22)11-15-7-10-21(13-14(15)4-2)18(23)16-6-5-9-19-12-16/h3,5-6,9,12,14-15H,1,4,7-8,10-11,13H2,2H3,(H,20,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.0633  SlogP: 2.2622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638309  Sterimol/B1: 2.24222  Sterimol/B2: 3.22237  Sterimol/B3: 4.4072
  Sterimol/B4: 6.63357  Sterimol/L: 18.9702 
 
 Surface and Volume Properties
  Accessible surface: 574.605  Positive charged surface: 411.277  Negative charged surface: 163.328  Volume: 320.25
  Hydrophobic surface: 413.019  Hydrophilic surface: 161.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.