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ENAMINE-ZINC06552365

 MMsINC code: MMs01672165
Type: Neutral
Formula: C23H24N4O4
SMILES:   O=C1NC(=O)N(CCOC)C(N)=C1N(Cc1ccccc1)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C23H24N4O4/c1-31-15-14-26-21(24)20(22(29)25-23(26)30)27(16-18-10-6-3-7-11-18)19(28)13-12-17-8-4-2-5-9-17/h2-13H,14-16,24H2,1H3,(H,25,29,30)/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.66957  SlogP: 2.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909453  Sterimol/B1: 2.49737  Sterimol/B2: 3.44522  Sterimol/B3: 4.44306
  Sterimol/B4: 9.88748  Sterimol/L: 17.7267 
 
 Surface and Volume Properties
  Accessible surface: 680.139  Positive charged surface: 438.494  Negative charged surface: 241.645  Volume: 398
  Hydrophobic surface: 525.573  Hydrophilic surface: 154.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.