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IFLAB-ZINC04330789

 MMsINC code: MMs02042505
Type: Ionized
Formula: C22H28N5O4+
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])C(=O)NCC([NH+]1CCCC1)c1ccc(N(C)C)c
c1
InChI:   InChI=1/C22H27N5O4/c1-25(2)17-11-9-16(10-12-17)20(26-13-5-6-14-26)15-23-21(28)22(29)24-18-7-3-4-8-19(18)27(30)31/h3-4,7-12,20H,5-6,13-15H2,1-2H3,(H,23,28)(H,24,29)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.497 g/mol  logS: -4.67096  SlogP: 1.231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106247  Sterimol/B1: 2.51614  Sterimol/B2: 3.27292  Sterimol/B3: 5.92529
  Sterimol/B4: 10.3348  Sterimol/L: 18.5671 
 
 Surface and Volume Properties
  Accessible surface: 719.671  Positive charged surface: 500.447  Negative charged surface: 219.224  Volume: 411.75
  Hydrophobic surface: 559.507  Hydrophilic surface: 160.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02042504
IFLAB-ZINC04330789