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ANALYTICONDISCOVERY-ZINC05413389

 MMsINC code: MMs00036684
Type: Neutral
Formula: C21H36N4O3
SMILES:   O=C(N1CCNCC1C(=O)NC(CC1CCCCC1)C(=O)N)C1CCCCC1
InChI:   InChI=1/C21H36N4O3/c22-19(26)17(13-15-7-3-1-4-8-15)24-20(27)18-14-23-11-12-25(18)21(28)16-9-5-2-6-10-16/h15-18,23H,1-14H2,(H2,22,26)(H,24,27)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=137.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.544 g/mol  logS: -4.88159  SlogP: 1.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652261  Sterimol/B1: 3.26489  Sterimol/B2: 4.48673  Sterimol/B3: 5.12489
  Sterimol/B4: 6.89755  Sterimol/L: 17.7046 
 
 Surface and Volume Properties
  Accessible surface: 658.288  Positive charged surface: 532.614  Negative charged surface: 125.674  Volume: 393.375
  Hydrophobic surface: 518.394  Hydrophilic surface: 139.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.