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PUBCHEM-ZINC03762133

 MMsINC code: MMs03073863
Type: Neutral
Formula: C23H24N2O3
SMILES:   O(C)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C23H24N2O3/c1-28-19-9-6-17(7-10-19)22(25-14-12-18(13-15-25)23(26)27)21-11-8-16-4-2-3-5-20(16)24-21/h2-11,18,22H,12-15H2,1H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.12077  SlogP: 4.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24274  Sterimol/B1: 2.43243  Sterimol/B2: 2.69356  Sterimol/B3: 6.02509
  Sterimol/B4: 11.954  Sterimol/L: 13.9542 
 
 Surface and Volume Properties
  Accessible surface: 643.659  Positive charged surface: 428.071  Negative charged surface: 209.894  Volume: 369.125
  Hydrophobic surface: 537.673  Hydrophilic surface: 105.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.