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COMGENEX-ZINC06835170

 MMsINC code: MMs01214042
Type: Ionized
Formula: C20H29N4O5+
SMILES:   O1CC(N(C(=O)c2cc([N+](=O)[O-])ccc2)C12CCCCC2)C(=O)NCC[NH+](C
)C
InChI:   InChI=1/C20H28N4O5/c1-22(2)12-11-21-18(25)17-14-29-20(9-4-3-5-10-20)23(17)19(26)15-7-6-8-16(13-15)24(27)28/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(H,21,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -4.0799  SlogP: 0.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157695  Sterimol/B1: 2.63229  Sterimol/B2: 4.01503  Sterimol/B3: 6.10789
  Sterimol/B4: 7.34314  Sterimol/L: 15.9083 
 
 Surface and Volume Properties
  Accessible surface: 629.838  Positive charged surface: 465.977  Negative charged surface: 163.861  Volume: 386.75
  Hydrophobic surface: 468.642  Hydrophilic surface: 161.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01214041
COMGENEX-ZINC06835170