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IFLAB-ZINC04330828

 MMsINC code: MMs02042516
Type: Neutral
Formula: C22H27N5O4
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1)C(=O)NCC(N1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H27N5O4/c1-25(2)18-10-8-16(9-11-18)20(26-12-3-4-13-26)15-23-21(28)22(29)24-17-6-5-7-19(14-17)27(30)31/h5-11,14,20H,3-4,12-13,15H2,1-2H3,(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)=140.433 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: 0.0810501  Sterimol/B1: 2.41908  Sterimol/B2: 3.35563  Sterimol/B3: 5.36429
  Sterimol/B4: 11.122  Sterimol/L: 19.0363 
 
 Surface and Volume Properties
  Accessible surface: 721.55  Positive charged surface: 481.973  Negative charged surface: 239.577  Volume: 402.875
  Hydrophobic surface: 554.109  Hydrophilic surface: 167.441
 
 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


MMs02042517
IFLAB-ZINC04330828