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PUBCHEM-ZINC00641410

 MMsINC code: MMs02718409
Type: Neutral
Formula: C23H22N2O3
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)Nc1cc2c(cc1)cccc2
InChI:   InChI=1/C23H22N2O3/c26-22(24-20-13-12-18-9-4-5-10-19(18)15-20)21-11-6-14-25(21)23(27)28-16-17-7-2-1-3-8-17/h1-5,7-10,12-13,15,21H,6,11,14,16H2,(H,24,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -5.92853  SlogP: 4.8459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408491  Sterimol/B1: 2.95186  Sterimol/B2: 3.93224  Sterimol/B3: 4.06646
  Sterimol/B4: 8.2903  Sterimol/L: 18.6562 
 
 Surface and Volume Properties
  Accessible surface: 681.033  Positive charged surface: 416.357  Negative charged surface: 254.432  Volume: 364.875
  Hydrophobic surface: 619.297  Hydrophilic surface: 61.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.