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ENAMINE-ZINC06313756

 MMsINC code: MMs01661058
Type: Neutral
Formula: C23H22N4O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC)-c1ccc(cc1)C(OC)=O)Cc1ccccc1
InChI:   InChI=1/C23H22N4O4/c1-3-13-26-18-20(24-19(26)16-9-11-17(12-10-16)22(29)31-2)27(23(30)25-21(18)28)14-15-7-5-4-6-8-15/h4-12H,3,13-14H2,1-2H3,(H,25,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -6.15859  SlogP: 4.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469531  Sterimol/B1: 2.19515  Sterimol/B2: 3.15015  Sterimol/B3: 4.19641
  Sterimol/B4: 10.7513  Sterimol/L: 17.456 
 
 Surface and Volume Properties
  Accessible surface: 671.032  Positive charged surface: 422.935  Negative charged surface: 248.096  Volume: 390.375
  Hydrophobic surface: 488.047  Hydrophilic surface: 182.985
 
 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.