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COMGENEX-ZINC06766156

 MMsINC code: MMs01201644
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccccc1C)CN(C(C)C)C(=O)NCC
InChI:   InChI=1/C22H30N4O2/c1-5-23-22(28)26(16(2)3)15-20(27)25-14-13-24-12-8-11-19(24)21(25)18-10-7-6-9-17(18)4/h6-12,16,21H,5,13-15H2,1-4H3,(H,23,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.19526  SlogP: 3.52992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154369  Sterimol/B1: 2.64914  Sterimol/B2: 3.24686  Sterimol/B3: 4.69637
  Sterimol/B4: 9.25257  Sterimol/L: 14.1888 
 
 Surface and Volume Properties
  Accessible surface: 641.981  Positive charged surface: 427.816  Negative charged surface: 214.165  Volume: 389.125
  Hydrophobic surface: 524.336  Hydrophilic surface: 117.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.