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ENAMINE-ZINC03285363

 MMsINC code: MMs01350264
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(C)c1ccccc1CNC(=O)CN1C(=O)C(NC1=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H22N4O4/c1-30-19-9-5-2-6-14(19)11-24-20(27)13-26-21(28)18(25-22(26)29)10-15-12-23-17-8-4-3-7-16(15)17/h2-9,12,18,23H,10-11,13H2,1H3,(H,24,27)(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.14461  SlogP: 2.22217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346579  Sterimol/B1: 2.28964  Sterimol/B2: 2.88573  Sterimol/B3: 4.30238
  Sterimol/B4: 7.76244  Sterimol/L: 21.1148 
 
 Surface and Volume Properties
  Accessible surface: 703.562  Positive charged surface: 447.591  Negative charged surface: 251.925  Volume: 381.125
  Hydrophobic surface: 510.147  Hydrophilic surface: 193.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.