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PUBCHEM-ZINC05311489

MMsINC code: MMs03237330

Type: Neutral
Formula: C21H34N4O4
SMILES:   O=C(N(CC(=O)N(C(C)C)C(C)C)CCN(CC)CC)c1ccc([N+](=O)[O-])cc1
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

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=140.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.527 g/mol  logS: -4.14298  SlogP: 3.0242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134144  Sterimol/B1: 3.16329  Sterimol/B2: 4.43171  Sterimol/B3: 5.40017
  Sterimol/B4: 8.20155  Sterimol/L: 16.8308 
 
 Surface and Volume Properties
  Accessible surface: 672.871  Positive charged surface: 406.424  Negative charged surface: 266.446  Volume: 411.25
  Hydrophobic surface: 438.176  Hydrophilic surface: 234.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03237331
PUBCHEM-ZINC05311489