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ANALYTICONDISCOVERY-ZINC08300418

 MMsINC code: MMs00041689
Type: Ionized
Formula: C23H35N4O3+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)C2CCN(CC2)C(=O)C)=C(NC(=O)C(C)(C)C
)C=C1
InChI:   InChI=1/C23H34N4O3/c1-15(28)25-9-7-18(8-10-25)26-12-16-11-17(14-26)21-19(24-22(30)23(2,3)4)5-6-20(29)27(21)13-16/h5-6,16-18H,7-14H2,1-4H3,(H,24,30)/p+1/t16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -2.56602  SlogP: 0.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186644  Sterimol/B1: 3.30187  Sterimol/B2: 4.27808  Sterimol/B3: 5.76694
  Sterimol/B4: 8.35278  Sterimol/L: 16.4706 
 
 Surface and Volume Properties
  Accessible surface: 679.217  Positive charged surface: 485.096  Negative charged surface: 194.121  Volume: 418.375
  Hydrophobic surface: 522.624  Hydrophilic surface: 156.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs00041688
ANALYTICONDISCOVERY-ZINC08300418