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NCID-ZINC01622641

 MMsINC code: MMs02270292
Type: Neutral
Formula: C23H20N4O4
SMILES:   O=C(C(C#N)c1ccccc1)C(=O)NCCCNC(=O)C(=O)C(C#N)c1ccccc1
InChI:   InChI=1/C23H20N4O4/c24-14-18(16-8-3-1-4-9-16)20(28)22(30)26-12-7-13-27-23(31)21(29)19(15-25)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-13H2,(H,26,30)(H,27,31)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.437 g/mol  logS: -4.96275  SlogP: 1.36187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334426  Sterimol/B1: 2.93344  Sterimol/B2: 4.29528  Sterimol/B3: 5.75616
  Sterimol/B4: 6.15122  Sterimol/L: 22.8386 
 
 Surface and Volume Properties
  Accessible surface: 748.974  Positive charged surface: 397.947  Negative charged surface: 351.027  Volume: 396.25
  Hydrophobic surface: 473.716  Hydrophilic surface: 275.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.