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CHEMBRIDGE-ZINC04832222

 MMsINC code: MMs00794943
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C(C(=O)Nc1ccccc1C(=O)N1CCCC1)C)c1ccccc1C
InChI:   InChI=1/C21H24N2O3/c1-15-9-3-6-12-19(15)26-16(2)20(24)22-18-11-5-4-10-17(18)21(25)23-13-7-8-14-23/h3-6,9-12,16H,7-8,13-14H2,1-2H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.51189  SlogP: 3.63702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393232  Sterimol/B1: 3.04642  Sterimol/B2: 4.18038  Sterimol/B3: 4.62733
  Sterimol/B4: 6.7611  Sterimol/L: 17.7732 
 
 Surface and Volume Properties
  Accessible surface: 640.01  Positive charged surface: 415.839  Negative charged surface: 224.172  Volume: 351.625
  Hydrophobic surface: 566.219  Hydrophilic surface: 73.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.