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ENAMINE-ZINC04871005

 MMsINC code: MMs01560808
Type: Neutral
Formula: C24H24N2O3
SMILES:   O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C)C(C(=O)N1CCCC1)C
InChI:   InChI=1/C24H24N2O3/c1-16-9-11-18(12-10-16)22-15-20(19-7-3-4-8-21(19)25-22)24(28)29-17(2)23(27)26-13-5-6-14-26/h3-4,7-12,15,17H,5-6,13-14H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -6.17042  SlogP: 4.37792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300229  Sterimol/B1: 2.23387  Sterimol/B2: 3.4258  Sterimol/B3: 3.89072
  Sterimol/B4: 12.0003  Sterimol/L: 17.8091 
 
 Surface and Volume Properties
  Accessible surface: 685.429  Positive charged surface: 420.725  Negative charged surface: 254.261  Volume: 382.25
  Hydrophobic surface: 593.209  Hydrophilic surface: 92.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.