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ENAMINE-ZINC04516955

 MMsINC code: MMs01545484
Type: Neutral
Formula: C24H23N3O3
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)\C=C/1\c2c(N(C)C\1=O)cccc2
InChI:   InChI=1/C24H23N3O3/c1-25-21-8-4-3-7-19(21)20(24(25)29)14-17-15-27(22-9-5-2-6-18(17)22)16-23(28)26-10-12-30-13-11-26/h2-9,14-15H,10-13,16H2,1H3/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.42866  SlogP: 3.2835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121164  Sterimol/B1: 2.99765  Sterimol/B2: 3.276  Sterimol/B3: 5.59799
  Sterimol/B4: 9.07315  Sterimol/L: 16.4668 
 
 Surface and Volume Properties
  Accessible surface: 668.065  Positive charged surface: 454.069  Negative charged surface: 210.263  Volume: 385.875
  Hydrophobic surface: 584.445  Hydrophilic surface: 83.62
 
 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.