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PUBCHEM-ZINC05979011

 MMsINC code: MMs03474349
Type: Neutral
Formula: C20H24N4O4
SMILES:   o1cc(nc1C(N)CCC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C20H24N4O4/c1-3-6-14(21)19-24-17(11-28-19)18(25)23-16(20(26)27-2)9-12-10-22-15-8-5-4-7-13(12)15/h4-5,7-8,10-11,14,16,22H,3,6,9,21H2,1-2H3,(H,23,25)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -3.56684  SlogP: 2.56537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079276  Sterimol/B1: 2.74724  Sterimol/B2: 6.06619  Sterimol/B3: 6.54842
  Sterimol/B4: 6.66903  Sterimol/L: 18.3217 
 
 Surface and Volume Properties
  Accessible surface: 698.598  Positive charged surface: 464.403  Negative charged surface: 230.543  Volume: 370.75
  Hydrophobic surface: 498.792  Hydrophilic surface: 199.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.