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ENAMINE-ZINC06881692

 MMsINC code: MMs01710086
Type: Neutral
Formula: C24H28N4O2
SMILES:   O(C)c1cc(ccc1)-c1nn(cc1C(=O)N1CCN(CC1)CC)Cc1ccccc1
InChI:   InChI=1/C24H28N4O2/c1-3-26-12-14-27(15-13-26)24(29)22-18-28(17-19-8-5-4-6-9-19)25-23(22)20-10-7-11-21(16-20)30-2/h4-11,16,18H,3,12-15,17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.34247  SlogP: 3.6511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117815  Sterimol/B1: 3.3919  Sterimol/B2: 4.84706  Sterimol/B3: 6.78777
  Sterimol/B4: 7.54785  Sterimol/L: 16.8479 
 
 Surface and Volume Properties
  Accessible surface: 716.12  Positive charged surface: 509.728  Negative charged surface: 206.392  Volume: 409
  Hydrophobic surface: 629.622  Hydrophilic surface: 86.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01710087
ENAMINE-ZINC06881692