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COMGENEX-ZINC05096881

 MMsINC code: MMs01174746
Type: Neutral
Formula: C22H31N3O3
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)C(CCCC)CC)-c1ccc(OC)cc1
InChI:   InChI=1/C22H31N3O3/c1-4-6-9-16(5-2)22(26)25-15-8-7-10-19(25)21-23-20(24-28-21)17-11-13-18(27-3)14-12-17/h11-14,16,19H,4-10,15H2,1-3H3/t16-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -6.50018  SlogP: 5.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100682  Sterimol/B1: 2.50908  Sterimol/B2: 3.51016  Sterimol/B3: 5.57393
  Sterimol/B4: 11.5995  Sterimol/L: 17.9703 
 
 Surface and Volume Properties
  Accessible surface: 689.311  Positive charged surface: 497.987  Negative charged surface: 191.325  Volume: 388.125
  Hydrophobic surface: 595.9  Hydrophilic surface: 93.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.