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ANALYTICONDISCOVERY-ZINC05433815

 MMsINC code: MMs00037657
Type: Neutral
Formula: C21H34N6O5
SMILES:   O1CCN(CC1)C(=O)N1CC(N(CC1)C(=O)C1CCNCC1)C(=O)NC1CCCNC1=O
InChI:   InChI=1/C21H34N6O5/c28-18-16(2-1-5-23-18)24-19(29)17-14-26(21(31)25-10-12-32-13-11-25)8-9-27(17)20(30)15-3-6-22-7-4-15/h15-17,22H,1-14H2,(H,23,28)(H,24,29)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=185.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.54 g/mol  logS: -0.87257  SlogP: -1.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843639  Sterimol/B1: 3.2522  Sterimol/B2: 4.49225  Sterimol/B3: 4.77165
  Sterimol/B4: 8.12445  Sterimol/L: 17.1473 
 
 Surface and Volume Properties
  Accessible surface: 678.495  Positive charged surface: 557.571  Negative charged surface: 120.924  Volume: 412.625
  Hydrophobic surface: 503.828  Hydrophilic surface: 174.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules


MMs00037658
ANALYTICONDISCOVERY-ZINC05433815