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ANALYTICONDISCOVERY-ZINC05396629

 MMsINC code: MMs00035861
Type: Neutral
Formula: C21H33N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NCc1cccnc1)CCCCC
InChI:   InChI=1/C21H33N3O2/c1-3-5-6-9-21(26)24-12-10-19(18(4-2)16-24)13-20(25)23-15-17-8-7-11-22-14-17/h7-8,11,14,18-19H,3-6,9-10,12-13,15-16H2,1-2H3,(H,23,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.514 g/mol  logS: -3.32186  SlogP: 3.8093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516004  Sterimol/B1: 2.14262  Sterimol/B2: 3.62882  Sterimol/B3: 4.62747
  Sterimol/B4: 8.31644  Sterimol/L: 21.846 
 
 Surface and Volume Properties
  Accessible surface: 691.785  Positive charged surface: 537.381  Negative charged surface: 154.404  Volume: 380.125
  Hydrophobic surface: 567.484  Hydrophilic surface: 124.301
 
 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.