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PUBCHEM-ZINC03762126

 MMsINC code: MMs03073860
Type: Neutral
Formula: C23H24N2O3
SMILES:   O(C)c1ccccc1C(N1CCC(CC1)C(O)=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C23H24N2O3/c1-28-21-9-5-3-7-18(21)22(25-14-12-17(13-15-25)23(26)27)20-11-10-16-6-2-4-8-19(16)24-20/h2-11,17,22H,12-15H2,1H3,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.012 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: 0.192796  Sterimol/B1: 2.44225  Sterimol/B2: 2.46224  Sterimol/B3: 6.30451
  Sterimol/B4: 10.4989  Sterimol/L: 14.9863 
 
 Surface and Volume Properties
  Accessible surface: 625.402  Positive charged surface: 411.929  Negative charged surface: 207.938  Volume: 364.25
  Hydrophobic surface: 528.293  Hydrophilic surface: 97.109
 
 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.