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ENAMINE-ZINC03400759

 MMsINC code: MMs01419901
Type: Neutral
Formula: C24H28N4O2
SMILES:   O=C1c2ccc(nc2N(C=C1C(=O)N1CCN(CC1)c1cccc(C)c1C)CC)C
InChI:   InChI=1/C24H28N4O2/c1-5-26-15-20(22(29)19-10-9-17(3)25-23(19)26)24(30)28-13-11-27(12-14-28)21-8-6-7-16(2)18(21)4/h6-10,15H,5,11-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.31348  SlogP: 3.26216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0956937  Sterimol/B1: 2.56033  Sterimol/B2: 3.54292  Sterimol/B3: 5.59833
  Sterimol/B4: 7.78505  Sterimol/L: 19.2859 
 
 Surface and Volume Properties
  Accessible surface: 698.41  Positive charged surface: 469.296  Negative charged surface: 229.114  Volume: 407
  Hydrophobic surface: 584.617  Hydrophilic surface: 113.793
 
 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.