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CHEMBLOCK-ZINC04623596

 MMsINC code: MMs00563866
Type: Neutral
Formula: C23H24N2O3
SMILES:   OC(=O)CCNC(=O)c1cc2C3C(CC=C3)C(Nc2cc1)c1cc(ccc1)C
InChI:   InChI=1/C23H24N2O3/c1-14-4-2-5-15(12-14)22-18-7-3-6-17(18)19-13-16(8-9-20(19)25-22)23(28)24-11-10-21(26)27/h2-6,8-9,12-13,17-18,22,25H,7,10-11H2,1H3,(H,24,28)(H,26,27)/t17-,18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.11839  SlogP: 4.12152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276447  Sterimol/B1: 2.31234  Sterimol/B2: 3.731  Sterimol/B3: 4.49262
  Sterimol/B4: 6.5211  Sterimol/L: 21.6453 
 
 Surface and Volume Properties
  Accessible surface: 660.264  Positive charged surface: 405.998  Negative charged surface: 254.265  Volume: 369.125
  Hydrophobic surface: 469.357  Hydrophilic surface: 190.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00563867
CHEMBLOCK-ZINC04623596