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CHEMDIV-ZINC06737959

 MMsINC code: MMs01006232
Type: Neutral
Formula: C22H24N4O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCO)cc2N1CCN(CC1)CC
InChI:   InChI=1/C22H24N4O3/c1-2-25-8-10-26(11-9-25)17-13-16(23-7-12-27)18-19-20(17)24-29-22(19)15-6-4-3-5-14(15)21(18)28/h3-6,13,23,27H,2,7-12H2,1H3

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Potential Energy
Epot(MMFF94)=220.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.59567  SlogP: 2.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464801  Sterimol/B1: 2.56447  Sterimol/B2: 4.65336  Sterimol/B3: 5.16828
  Sterimol/B4: 7.61418  Sterimol/L: 18.7729 
 
 Surface and Volume Properties
  Accessible surface: 654.521  Positive charged surface: 471.649  Negative charged surface: 177.178  Volume: 369.375
  Hydrophobic surface: 497.677  Hydrophilic surface: 156.844
 
 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


MMs01006233
CHEMDIV-ZINC06737959