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ANALYTICONDISCOVERY-ZINC03841151

MMsINC code: MMs00027968

Type: Neutral
Formula: C22H29N3O4
SMILES:   Oc1ccc(cc1)CC1NC(=O)C2N(CCC(NC(=O)C3CCCCC3)C2)C1=O
InChI:   InChI=1/C22H29N3O4/c26-17-8-6-14(7-9-17)12-18-22(29)25-11-10-16(13-19(25)21(28)24-18)23-20(27)15-4-2-1-3-5-15/h6-9,15-16,18-19,26H,1-5,10-13H2,(H,23,27)(H,24,28)/t16-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -4.02542  SlogP: 1.48917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411897  Sterimol/B1: 3.25899  Sterimol/B2: 4.48819  Sterimol/B3: 4.7029
  Sterimol/B4: 5.13883  Sterimol/L: 20.7652 
 
 Surface and Volume Properties
  Accessible surface: 666.434  Positive charged surface: 456.936  Negative charged surface: 209.498  Volume: 380.125
  Hydrophobic surface: 489.834  Hydrophilic surface: 176.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.