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PUBCHEM-ZINC05650057

 MMsINC code: MMs03336218
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(CCN(CC)CC)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)N
InChI:   InChI=1/C22H29N3O3/c1-3-25(4-2)14-15-28-19-12-10-17(11-13-19)16-20(21(23)26)24-22(27)18-8-6-5-7-9-18/h5-13,20H,3-4,14-16H2,1-2H3,(H2,23,26)(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -4.24163  SlogP: 2.23357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665007  Sterimol/B1: 2.34359  Sterimol/B2: 5.03581  Sterimol/B3: 5.16171
  Sterimol/B4: 7.85657  Sterimol/L: 16.3585 
 
 Surface and Volume Properties
  Accessible surface: 702.44  Positive charged surface: 458.883  Negative charged surface: 243.557  Volume: 391.375
  Hydrophobic surface: 532.658  Hydrophilic surface: 169.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03336219
PUBCHEM-ZINC05650057