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ANALYTICONDISCOVERY-ZINC04260620

 MMsINC code: MMs00034650
Type: Neutral
Formula: C21H27N3O4
SMILES:   Oc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)C2CCCCC2)C1=O
InChI:   InChI=1/C21H27N3O4/c25-16-8-6-14(7-9-16)12-17-21(28)24-11-10-23(13-18(24)19(26)22-17)20(27)15-4-2-1-3-5-15/h6-9,15,17-18,25H,1-5,10-13H2,(H,22,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.51589  SlogP: 1.05277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629754  Sterimol/B1: 2.59484  Sterimol/B2: 3.69413  Sterimol/B3: 4.74799
  Sterimol/B4: 6.74659  Sterimol/L: 17.8418 
 
 Surface and Volume Properties
  Accessible surface: 631.523  Positive charged surface: 441.144  Negative charged surface: 190.379  Volume: 363.5
  Hydrophobic surface: 478.154  Hydrophilic surface: 153.369
 
 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.