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PUBCHEM-ZINC06616141

 MMsINC code: MMs03821383
Type: Neutral
Formula: C24H24N2O3
SMILES:   O(c1cc(ccc1)C(N1CCCCC1C(O)=O)c1cccnc1)c1ccccc1
InChI:   InChI=1/C24H24N2O3/c27-24(28)22-13-4-5-15-26(22)23(19-9-7-14-25-17-19)18-8-6-12-21(16-18)29-20-10-2-1-3-11-20/h1-3,6-12,14,16-17,22-23H,4-5,13,15H2,(H,27,28)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -4.29879  SlogP: 4.9979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124539  Sterimol/B1: 3.37958  Sterimol/B2: 5.51242  Sterimol/B3: 5.95279
  Sterimol/B4: 6.06028  Sterimol/L: 16.0421 
 
 Surface and Volume Properties
  Accessible surface: 632.164  Positive charged surface: 421.521  Negative charged surface: 210.643  Volume: 380.375
  Hydrophobic surface: 561.317  Hydrophilic surface: 70.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.