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ANALYTICONDISCOVERY-ZINC05398575

 MMsINC code: MMs00036197
Type: Neutral
Formula: C22H36N4O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)C1CCNCC1)C(=O)C1CCCCC1)C)C
InChI:   InChI=1/C22H36N4O5/c1-15(22(30)31-2)24-19(27)18-14-25(20(28)17-8-10-23-11-9-17)12-13-26(18)21(29)16-6-4-3-5-7-16/h15-18,23H,3-14H2,1-2H3,(H,24,27)/t15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=120.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.553 g/mol  logS: -2.71081  SlogP: 0.2834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791482  Sterimol/B1: 2.17734  Sterimol/B2: 2.49237  Sterimol/B3: 4.80272
  Sterimol/B4: 11.719  Sterimol/L: 18.8569 
 
 Surface and Volume Properties
  Accessible surface: 736.255  Positive charged surface: 592.569  Negative charged surface: 143.686  Volume: 423.125
  Hydrophobic surface: 594.372  Hydrophilic surface: 141.883
 
 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


MMs00036198
ANALYTICONDISCOVERY-ZINC05398575