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ASINEX-ZINC04861766

 MMsINC code: MMs00388416
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(Nc1ccc(cc1C)C)CN1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C23H28N4O/c1-15-4-6-19(17(3)12-15)24-22(28)14-27-10-8-18(9-11-27)23-25-20-7-5-16(2)13-21(20)26-23/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -5.101  SlogP: 4.30626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242494  Sterimol/B1: 2.19223  Sterimol/B2: 3.0065  Sterimol/B3: 3.58448
  Sterimol/B4: 7.75171  Sterimol/L: 21.7485 
 
 Surface and Volume Properties
  Accessible surface: 701.646  Positive charged surface: 478.896  Negative charged surface: 222.75  Volume: 383.75
  Hydrophobic surface: 635.115  Hydrophilic surface: 66.531
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00388417
ASINEX-ZINC04861766