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ANALYTICONDISCOVERY-ZINC04277864

 MMsINC code: MMs00035402
Type: Neutral
Formula: C21H35N5O5
SMILES:   O1CCN(CC1)C(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C
InChI:   InChI=1/C21H35N5O5/c1-15(27)25-7-8-26(21(30)24-9-11-31-12-10-24)18(14-25)20(29)23-17(19(22)28)13-16-5-3-2-4-6-16/h16-18H,2-14H2,1H3,(H2,22,28)(H,23,29)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=179.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.541 g/mol  logS: -3.36078  SlogP: -0.0882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125236  Sterimol/B1: 3.09548  Sterimol/B2: 4.42118  Sterimol/B3: 4.81917
  Sterimol/B4: 8.58557  Sterimol/L: 15.587 
 
 Surface and Volume Properties
  Accessible surface: 673.044  Positive charged surface: 522.105  Negative charged surface: 150.939  Volume: 414.25
  Hydrophobic surface: 496.917  Hydrophilic surface: 176.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.