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PUBCHEM-ZINC03643884

 MMsINC code: MMs03032343
Type: Neutral
Formula: C22H24N4O2
SMILES:   O(CC)C(=O)Nc1ccc(nc1N)NC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H24N4O2/c1-2-28-22(27)25-18-13-14-20(26-21(18)23)24-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-14,19H,2,15H2,1H3,(H,25,27)(H3,23,24,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=78.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.46999  SlogP: 4.72357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151472  Sterimol/B1: 3.21709  Sterimol/B2: 6.28316  Sterimol/B3: 6.92042
  Sterimol/B4: 7.3363  Sterimol/L: 16.0295 
 
 Surface and Volume Properties
  Accessible surface: 692.12  Positive charged surface: 440.097  Negative charged surface: 252.023  Volume: 373.875
  Hydrophobic surface: 521.302  Hydrophilic surface: 170.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.