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CHEMDIV-ZINC06781751

 MMsINC code: MMs01021988
Type: Neutral
Formula: C22H25N3O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C22H25N3O2/c1-15-5-7-21-18(12-15)19(23-27-21)14-22(26)25-10-8-24(9-11-25)20-13-16(2)4-6-17(20)3/h4-7,12-13H,8-11,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.11134  SlogP: 3.64433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374346  Sterimol/B1: 2.86505  Sterimol/B2: 3.40452  Sterimol/B3: 3.90518
  Sterimol/B4: 6.92855  Sterimol/L: 19.0303 
 
 Surface and Volume Properties
  Accessible surface: 651.876  Positive charged surface: 417.989  Negative charged surface: 229.948  Volume: 365.375
  Hydrophobic surface: 589.869  Hydrophilic surface: 62.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.