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ANALYTICONDISCOVERY-ZINC05398621

 MMsINC code: MMs00036212
Type: Neutral
Formula: C20H33N5O6
SMILES:   O1CCN(CC1)C(=O)N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)C1CCNCC1
InChI:   InChI=1/C20H33N5O6/c1-14(19(28)30-2)22-17(26)16-13-24(18(27)15-3-5-21-6-4-15)7-8-25(16)20(29)23-9-11-31-12-10-23/h14-16,21H,3-13H2,1-2H3,(H,22,26)/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=146.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.513 g/mol  logS: -0.883  SlogP: -1.3713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103727  Sterimol/B1: 2.19269  Sterimol/B2: 5.05993  Sterimol/B3: 5.29646
  Sterimol/B4: 10.2239  Sterimol/L: 16.6445 
 
 Surface and Volume Properties
  Accessible surface: 715.705  Positive charged surface: 594.489  Negative charged surface: 121.216  Volume: 407
  Hydrophobic surface: 551.646  Hydrophilic surface: 164.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00036213
ANALYTICONDISCOVERY-ZINC05398621