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CHEMDIV-ZINC06737975

 MMsINC code: MMs01006250
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC)cc2N1CCN(CC1)CC
InChI:   InChI=1/C22H24N4O2/c1-3-23-16-13-17(26-11-9-25(4-2)10-12-26)20-19-18(16)21(27)14-7-5-6-8-15(14)22(19)28-24-20/h5-8,13,23H,3-4,9-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=207.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -5.12542  SlogP: 3.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445094  Sterimol/B1: 2.16959  Sterimol/B2: 3.40471  Sterimol/B3: 3.80567
  Sterimol/B4: 10.2308  Sterimol/L: 18.7792 
 
 Surface and Volume Properties
  Accessible surface: 643.632  Positive charged surface: 450.368  Negative charged surface: 187.728  Volume: 362.625
  Hydrophobic surface: 508.941  Hydrophilic surface: 134.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01006251
CHEMDIV-ZINC06737975