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ANALYTICONDISCOVERY-ZINC04235945

 MMsINC code: MMs00031690
Type: Neutral
Formula: C22H24N4O4
SMILES:   O(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CNC)C2=O)cc1
InChI:   InChI=1/C22H24N4O4/c1-23-12-20(27)25-9-10-26-19(13-25)21(28)24-18-8-5-15(11-17(18)22(26)29)14-3-6-16(30-2)7-4-14/h3-8,11,19,23H,9-10,12-13H2,1-2H3,(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -4.23507  SlogP: 1.1867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043008  Sterimol/B1: 2.29575  Sterimol/B2: 2.93039  Sterimol/B3: 4.94961
  Sterimol/B4: 8.60862  Sterimol/L: 20.0208 
 
 Surface and Volume Properties
  Accessible surface: 670.9  Positive charged surface: 469.656  Negative charged surface: 190.758  Volume: 381.125
  Hydrophobic surface: 511.589  Hydrophilic surface: 159.311
 
 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: no related molecules available.