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ENAMINE-ZINC03247337

 MMsINC code: MMs01328616
Type: Neutral
Formula: C24H21N3O3
SMILES:   O=C1N(CC(=O)Nc2c3c(ccc2)cccc3)C(=O)NC12CCc1c(C2)cccc1
InChI:   InChI=1/C24H21N3O3/c28-21(25-20-11-5-9-17-7-3-4-10-19(17)20)15-27-22(29)24(26-23(27)30)13-12-16-6-1-2-8-18(16)14-24/h1-11H,12-15H2,(H,25,28)(H,26,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.12381  SlogP: 3.25774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100494  Sterimol/B1: 3.00779  Sterimol/B2: 3.9434  Sterimol/B3: 4.57257
  Sterimol/B4: 7.06279  Sterimol/L: 18.0051 
 
 Surface and Volume Properties
  Accessible surface: 646.54  Positive charged surface: 375.29  Negative charged surface: 260.892  Volume: 373.125
  Hydrophobic surface: 534.308  Hydrophilic surface: 112.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.