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ANALYTICONDISCOVERY-ZINC04236049

 MMsINC code: MMs00031804
Type: Neutral
Formula: C21H22N4O4
SMILES:   O(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CN)C2=O)cc1
InChI:   InChI=1/C21H22N4O4/c1-29-15-5-2-13(3-6-15)14-4-7-17-16(10-14)21(28)25-9-8-24(19(26)11-22)12-18(25)20(27)23-17/h2-7,10,18H,8-9,11-12,22H2,1H3,(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.15949  SlogP: 0.926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028169  Sterimol/B1: 1.9932  Sterimol/B2: 3.32299  Sterimol/B3: 3.92672
  Sterimol/B4: 7.65696  Sterimol/L: 20.7669 
 
 Surface and Volume Properties
  Accessible surface: 642.683  Positive charged surface: 426.374  Negative charged surface: 205.238  Volume: 362.375
  Hydrophobic surface: 447.037  Hydrophilic surface: 195.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00031805
ANALYTICONDISCOVERY-ZINC04236049