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ENAMINE-ZINC06314291

 MMsINC code: MMs01661156
Type: Neutral
Formula: C24H20N4O2
SMILES:   O(C)c1ccc(N2C(C(=O)C(c3[nH]c4c(n3)cccc4)=C2N)c2ccccc2)cc1
InChI:   InChI=1/C24H20N4O2/c1-30-17-13-11-16(12-14-17)28-21(15-7-3-2-4-8-15)22(29)20(23(28)25)24-26-18-9-5-6-10-19(18)27-24/h2-14,21H,25H2,1H3,(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -5.95846  SlogP: 4.1249  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0809049  Sterimol/B1: 2.23453  Sterimol/B2: 3.24886  Sterimol/B3: 4.82803
  Sterimol/B4: 9.4126  Sterimol/L: 18.8906 
 
 Surface and Volume Properties
  Accessible surface: 663.997  Positive charged surface: 416.675  Negative charged surface: 247.323  Volume: 380
  Hydrophobic surface: 551.041  Hydrophilic surface: 112.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.