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PUBCHEM-ZINC02065561

 MMsINC code: MMs02868354
Type: Neutral
Formula: C21H22N4O4
SMILES:   O=C\1N(CC)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C21H22N4O4/c1-2-25-20(28)16(19(27)22-21(25)29)11-14-12-24(17-8-4-3-7-15(14)17)13-18(26)23-9-5-6-10-23/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3,(H,22,27,29)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -3.83519  SlogP: 2.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546208  Sterimol/B1: 3.68864  Sterimol/B2: 3.72219  Sterimol/B3: 3.78228
  Sterimol/B4: 7.89009  Sterimol/L: 19.0105 
 
 Surface and Volume Properties
  Accessible surface: 660.653  Positive charged surface: 439.238  Negative charged surface: 215.448  Volume: 366.25
  Hydrophobic surface: 484.315  Hydrophilic surface: 176.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.