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COMGENEX-ZINC06663798

 MMsINC code: MMs01176934
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.018 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: 0.198022  Sterimol/B1: 2.93039  Sterimol/B2: 2.94521  Sterimol/B3: 6.15435
  Sterimol/B4: 7.48661  Sterimol/L: 16.1116 
 
 Surface and Volume Properties
  Accessible surface: 669.742  Positive charged surface: 415.124  Negative charged surface: 254.618  Volume: 397.375
  Hydrophobic surface: 540.015  Hydrophilic surface: 129.727
 
 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


MMs01176935
COMGENEX-ZINC06663798