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ANALYTICONDISCOVERY-ZINC05415169

 MMsINC code: MMs00037182
Type: Neutral
Formula: C20H36N4O3
SMILES:   O=C(NCCNC(=O)C)CC1CCN(CC1CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H36N4O3/c1-3-16-14-24(20(27)23-18-7-5-4-6-8-18)12-9-17(16)13-19(26)22-11-10-21-15(2)25/h16-18H,3-14H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=26.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.533 g/mol  logS: -2.5496  SlogP: 2.0192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537451  Sterimol/B1: 2.43056  Sterimol/B2: 2.84847  Sterimol/B3: 5.45624
  Sterimol/B4: 8.32527  Sterimol/L: 21.703 
 
 Surface and Volume Properties
  Accessible surface: 704.861  Positive charged surface: 548.584  Negative charged surface: 156.276  Volume: 391.5
  Hydrophobic surface: 561.079  Hydrophilic surface: 143.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.