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ASINEX-ZINC01327348

 MMsINC code: MMs00235801
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C23H28N4O/c1-15(2)17-5-7-19(8-6-17)24-23(28)27-12-10-18(11-13-27)22-25-20-9-4-16(3)14-21(20)26-22/h4-9,14-15,18H,10-13H2,1-3H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -5.80831  SlogP: 5.40622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406266  Sterimol/B1: 3.40778  Sterimol/B2: 3.47186  Sterimol/B3: 4.29679
  Sterimol/B4: 5.81286  Sterimol/L: 22.0757 
 
 Surface and Volume Properties
  Accessible surface: 693.318  Positive charged surface: 471.642  Negative charged surface: 221.676  Volume: 382.75
  Hydrophobic surface: 583.28  Hydrophilic surface: 110.038
 
 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.