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ANALYTICONDISCOVERY-ZINC05398575

 MMsINC code: MMs00036198
Type: Ionized
Formula: C22H37N4O5+
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)C1CC[NH2+]CC1)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)/p+1/t15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=67.6436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.561 g/mol  logS: -2.68642  SlogP: -0.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882236  Sterimol/B1: 2.36485  Sterimol/B2: 2.55954  Sterimol/B3: 4.96486
  Sterimol/B4: 11.6284  Sterimol/L: 18.4354 
 
 Surface and Volume Properties
  Accessible surface: 758.24  Positive charged surface: 608.103  Negative charged surface: 150.137  Volume: 431.125
  Hydrophobic surface: 565.327  Hydrophilic surface: 192.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00036197
ANALYTICONDISCOVERY-ZINC05398575