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ANALYTICONDISCOVERY-ZINC05415657

 MMsINC code: MMs00037345
Type: Neutral
Formula: C22H35N5O6
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)CCCC(O)=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H35N5O6/c28-18(9-4-10-19(29)30)26-12-13-27(22(33)24-15-6-2-1-3-7-15)17(14-26)21(32)25-16-8-5-11-23-20(16)31/h15-17H,1-14H2,(H,23,31)(H,24,33)(H,25,32)(H,29,30)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=107.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.551 g/mol  logS: -2.04387  SlogP: 0.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503514  Sterimol/B1: 2.23688  Sterimol/B2: 3.37095  Sterimol/B3: 4.20606
  Sterimol/B4: 13.0395  Sterimol/L: 19.1683 
 
 Surface and Volume Properties
  Accessible surface: 764.387  Positive charged surface: 606.32  Negative charged surface: 158.068  Volume: 432.5
  Hydrophobic surface: 545.954  Hydrophilic surface: 218.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00037346
ANALYTICONDISCOVERY-ZINC05415657