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IBS-ZINC06670366

 MMsINC code: MMs01965767
Type: Neutral
Formula: C23H24N4O4
SMILES:   O=C1N(C)C(=O)N(C)C(=C1)CNC(=O)CCNC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H24N4O4/c1-26-19(14-21(29)27(2)23(26)31)15-25-20(28)12-13-24-22(30)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,14H,12-13,15H2,1-2H3,(H,24,30)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.92121  SlogP: 1.9974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200998  Sterimol/B1: 2.35692  Sterimol/B2: 4.89983  Sterimol/B3: 5.29389
  Sterimol/B4: 6.02658  Sterimol/L: 23.6091 
 
 Surface and Volume Properties
  Accessible surface: 725.614  Positive charged surface: 442.733  Negative charged surface: 272.378  Volume: 399.5
  Hydrophobic surface: 558.451  Hydrophilic surface: 167.163
 
 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.