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ANALYTICONDISCOVERY-ZINC05412843

 MMsINC code: MMs00036590
Type: Neutral
Formula: C20H29N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NC1CCCC1)c1cccnc1
InChI:   InChI=1/C20H29N3O2/c1-2-15-14-23(20(25)17-6-5-10-21-13-17)11-9-16(15)12-19(24)22-18-7-3-4-8-18/h5-6,10,13,15-16,18H,2-4,7-9,11-12,14H2,1H3,(H,22,24)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -2.52299  SlogP: 3.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644965  Sterimol/B1: 2.35326  Sterimol/B2: 3.00319  Sterimol/B3: 4.50681
  Sterimol/B4: 6.60364  Sterimol/L: 18.9001 
 
 Surface and Volume Properties
  Accessible surface: 606.481  Positive charged surface: 458.794  Negative charged surface: 147.687  Volume: 352.25
  Hydrophobic surface: 512.386  Hydrophilic surface: 94.095
 
 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.