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ANALYTICONDISCOVERY-ZINC05412706

 MMsINC code: MMs00036564
Type: Neutral
Formula: C20H29N3O4
SMILES:   O1CCN(CC1)C(=O)N1CC(CC)C(CC1)CC(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C20H29N3O4/c1-2-15-14-23(20(26)22-8-10-27-11-9-22)7-6-16(15)12-19(25)21-17-4-3-5-18(24)13-17/h3-5,13,15-16,24H,2,6-12,14H2,1H3,(H,21,25)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.469 g/mol  logS: -2.54593  SlogP: 2.5211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904827  Sterimol/B1: 2.40517  Sterimol/B2: 2.99457  Sterimol/B3: 4.86753
  Sterimol/B4: 8.80435  Sterimol/L: 16.7929 
 
 Surface and Volume Properties
  Accessible surface: 629.833  Positive charged surface: 470.77  Negative charged surface: 159.062  Volume: 362.75
  Hydrophobic surface: 485.653  Hydrophilic surface: 144.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.