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COMGENEX-ZINC06754261

 MMsINC code: MMs01200009
Type: Neutral
Formula: C22H31N3O2
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)N3CCCCC3)c2CC)cc1
InChI:   InChI=1/C22H31N3O2/c1-5-20-21(22(26)24-13-7-6-8-14-24)19(15-16(2)3)23-25(20)17-9-11-18(27-4)12-10-17/h9-12,16H,5-8,13-15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -4.44422  SlogP: 4.26784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117101  Sterimol/B1: 2.32257  Sterimol/B2: 3.48951  Sterimol/B3: 4.79619
  Sterimol/B4: 9.17953  Sterimol/L: 17.4734 
 
 Surface and Volume Properties
  Accessible surface: 643.829  Positive charged surface: 471.633  Negative charged surface: 172.196  Volume: 384.25
  Hydrophobic surface: 550.913  Hydrophilic surface: 92.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.