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PUBCHEM-ZINC05311489

 MMsINC code: MMs03237331
Type: Ionized
Formula: C21H35N4O4+
SMILES:   O=C(N(CC(=O)N(C(C)C)C(C)C)CC[NH+](CC)CC)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C21H34N4O4/c1-7-22(8-2)13-14-23(15-20(26)24(16(3)4)17(5)6)21(27)18-9-11-19(12-10-18)25(28)29/h9-12,16-17H,7-8,13-15H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.535 g/mol  logS: -4.11859  SlogP: 1.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12613  Sterimol/B1: 3.64257  Sterimol/B2: 4.22646  Sterimol/B3: 4.6266
  Sterimol/B4: 8.98077  Sterimol/L: 16.5866 
 
 Surface and Volume Properties
  Accessible surface: 687.833  Positive charged surface: 435.438  Negative charged surface: 252.395  Volume: 423.625
  Hydrophobic surface: 438.923  Hydrophilic surface: 248.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03237330
PUBCHEM-ZINC05311489