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CHEMDIV-ZINC06876707

 MMsINC code: MMs01051777
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N1CCN(CC1)c1cc(ccc1C)C)c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H28N4O/c1-16-5-6-18(3)23(13-16)27-9-11-28(12-10-27)24(29)22-15-21(25-26-22)20-8-7-17(2)19(4)14-20/h5-8,13-15H,9-12H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.86198  SlogP: 4.27278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733056  Sterimol/B1: 2.11478  Sterimol/B2: 4.05816  Sterimol/B3: 4.74254
  Sterimol/B4: 8.20224  Sterimol/L: 19.8409 
 
 Surface and Volume Properties
  Accessible surface: 693.591  Positive charged surface: 448.133  Negative charged surface: 245.458  Volume: 393.375
  Hydrophobic surface: 598.693  Hydrophilic surface: 94.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.