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COMGENEX-ZINC04928683

 MMsINC code: MMs01170633
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1ccc(cc1C)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H24N4O2/c1-14-6-9-17(10-7-14)20-24-21(28-25-20)19-5-4-12-26(19)22(27)23-18-11-8-15(2)13-16(18)3/h6-11,13,19H,4-5,12H2,1-3H3,(H,23,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -6.54964  SlogP: 5.12636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588165  Sterimol/B1: 3.30894  Sterimol/B2: 3.74623  Sterimol/B3: 4.50165
  Sterimol/B4: 9.18738  Sterimol/L: 17.4763 
 
 Surface and Volume Properties
  Accessible surface: 679.392  Positive charged surface: 426.423  Negative charged surface: 252.969  Volume: 369.625
  Hydrophobic surface: 622.812  Hydrophilic surface: 56.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.