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ANALYTICONDISCOVERY-ZINC04277896

 MMsINC code: MMs00035437
Type: Ionized
Formula: C23H40N5O5+
SMILES:   O(CC(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C1CC[NH2+]CC1
)C
InChI:   InChI=1/C23H39N5O5/c1-33-15-20(29)28-12-11-27(23(32)17-7-9-25-10-8-17)14-19(28)22(31)26-18(21(24)30)13-16-5-3-2-4-6-16/h16-19,25H,2-15H2,1H3,(H2,24,30)(H,26,31)/p+1/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=73.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.603 g/mol  logS: -3.52076  SlogP: -1.4139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09517  Sterimol/B1: 3.42449  Sterimol/B2: 5.05506  Sterimol/B3: 6.1264
  Sterimol/B4: 7.27635  Sterimol/L: 16.9491 
 
 Surface and Volume Properties
  Accessible surface: 721.148  Positive charged surface: 599.037  Negative charged surface: 122.111  Volume: 459.625
  Hydrophobic surface: 524.199  Hydrophilic surface: 196.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00035436
ANALYTICONDISCOVERY-ZINC04277896