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ASINEX-ZINC04861750

 MMsINC code: MMs00388383
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N1CCCc2c1cccc2)CN1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C24H28N4O/c1-17-8-9-20-21(15-17)26-24(25-20)19-10-13-27(14-11-19)16-23(29)28-12-4-6-18-5-2-3-7-22(18)28/h2-3,5,7-9,15,19H,4,6,10-14,16H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -4.74626  SlogP: 4.03009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231122  Sterimol/B1: 2.75877  Sterimol/B2: 3.72252  Sterimol/B3: 4.62473
  Sterimol/B4: 5.40366  Sterimol/L: 21.0743 
 
 Surface and Volume Properties
  Accessible surface: 691.599  Positive charged surface: 477.94  Negative charged surface: 213.66  Volume: 389
  Hydrophobic surface: 636.135  Hydrophilic surface: 55.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00388384
ASINEX-ZINC04861750