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IFLAB-ZINC04330789

 MMsINC code: MMs02042504
Type: Neutral
Formula: C22H27N5O4
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])C(=O)NCC(N1CCCC1)c1ccc(N(C)C)cc1
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)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.489 g/mol  logS: -4.69535  SlogP: 2.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06322  Sterimol/B1: 2.4176  Sterimol/B2: 2.85045  Sterimol/B3: 4.49808
  Sterimol/B4: 11.3291  Sterimol/L: 17.6169 
 
 Surface and Volume Properties
  Accessible surface: 719.468  Positive charged surface: 481.061  Negative charged surface: 238.407  Volume: 400.875
  Hydrophobic surface: 572.006  Hydrophilic surface: 147.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02042505
IFLAB-ZINC04330789