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COMGENEX-ZINC06663797

 MMsINC code: MMs01176932
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N(Cc1c[nH]nc1-c1ccccc1)CC1N(CCC1)CC)c1ccccc1
InChI:   InChI=1/C24H28N4O/c1-2-27-15-9-14-22(27)18-28(24(29)20-12-7-4-8-13-20)17-21-16-25-26-23(21)19-10-5-3-6-11-19/h3-8,10-13,16,22H,2,9,14-15,17-18H2,1H3,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=270.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -4.80162  SlogP: 4.4698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192348  Sterimol/B1: 2.53635  Sterimol/B2: 2.98405  Sterimol/B3: 6.2054
  Sterimol/B4: 8.22429  Sterimol/L: 16.531 
 
 Surface and Volume Properties
  Accessible surface: 639.118  Positive charged surface: 392.831  Negative charged surface: 246.287  Volume: 390.5
  Hydrophobic surface: 517.358  Hydrophilic surface: 121.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01176933
COMGENEX-ZINC06663797