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ASINEX-ZINC04861746

 MMsINC code: MMs00388375
Type: Neutral
Formula: C23H28N4O2
SMILES:   O(CC)c1ccccc1NC(=O)CN1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C23H28N4O2/c1-3-29-21-7-5-4-6-19(21)24-22(28)15-27-12-10-17(11-13-27)23-25-18-9-8-16(2)14-20(18)26-23/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.8442  SlogP: 4.08812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293506  Sterimol/B1: 2.08895  Sterimol/B2: 2.25386  Sterimol/B3: 5.02231
  Sterimol/B4: 7.99595  Sterimol/L: 22.0918 
 
 Surface and Volume Properties
  Accessible surface: 728.106  Positive charged surface: 509.996  Negative charged surface: 218.11  Volume: 394.25
  Hydrophobic surface: 627.861  Hydrophilic surface: 100.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00388376
ASINEX-ZINC04861746