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ASINEX-ZINC01327345

 MMsINC code: MMs00235800
Type: Neutral
Formula: C24H30N4O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)N1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C24H30N4O/c1-15(2)18-5-7-20(8-6-18)25-24(29)28-11-9-19(10-12-28)23-26-21-13-16(3)17(4)14-22(21)27-23/h5-8,13-15,19H,9-12H2,1-4H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -6.28223  SlogP: 5.71464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312647  Sterimol/B1: 2.3219  Sterimol/B2: 3.3754  Sterimol/B3: 4.12008
  Sterimol/B4: 7.32617  Sterimol/L: 22.7884 
 
 Surface and Volume Properties
  Accessible surface: 711.973  Positive charged surface: 487.438  Negative charged surface: 224.535  Volume: 400.25
  Hydrophobic surface: 600.17  Hydrophilic surface: 111.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.