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PUBCHEM-ZINC06188289

 MMsINC code: MMs03589551
Type: Neutral
Formula: C24H22N4O3
SMILES:   OCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H22N4O3/c29-15-20(22(30)28-24-26-18-13-7-8-14-19(18)27-24)25-23(31)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20-21,29H,15H2,(H,25,31)(H2,26,27,28,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -6.05027  SlogP: 2.8106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664102  Sterimol/B1: 2.51311  Sterimol/B2: 4.14673  Sterimol/B3: 4.16295
  Sterimol/B4: 9.20563  Sterimol/L: 20.1402 
 
 Surface and Volume Properties
  Accessible surface: 708.137  Positive charged surface: 420.944  Negative charged surface: 287.193  Volume: 392
  Hydrophobic surface: 553.753  Hydrophilic surface: 154.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.