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ASINEX-ZINC04861783

 MMsINC code: MMs00388442
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(Nc1ccccc1-c1ccccc1)CN1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C27H28N4O/c1-19-11-12-24-25(17-19)30-27(29-24)21-13-15-31(16-14-21)18-26(32)28-23-10-6-5-9-22(23)20-7-3-2-4-8-20/h2-12,17,21H,13-16,18H2,1H3,(H,28,32)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -6.89299  SlogP: 5.35642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248159  Sterimol/B1: 2.84942  Sterimol/B2: 4.45685  Sterimol/B3: 4.99412
  Sterimol/B4: 6.32347  Sterimol/L: 22.5725 
 
 Surface and Volume Properties
  Accessible surface: 750.138  Positive charged surface: 479.594  Negative charged surface: 267.257  Volume: 427.25
  Hydrophobic surface: 687.16  Hydrophilic surface: 62.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00388443
ASINEX-ZINC04861783