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CHEMDIV-ZINC04192570

 MMsINC code: MMs00931806
Type: Neutral
Formula: C22H24N2O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)N(CC)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C22H24N2O3/c1-5-24(16-11-10-14(2)15(3)12-16)20(25)13-18-17-8-6-7-9-19(17)23(4)21(18)22(26)27/h6-12H,5,13H2,1-4H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.89163  SlogP: 4.44811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201571  Sterimol/B1: 2.55403  Sterimol/B2: 5.34753  Sterimol/B3: 6.07256
  Sterimol/B4: 7.87423  Sterimol/L: 15.5365 
 
 Surface and Volume Properties
  Accessible surface: 635.196  Positive charged surface: 408.052  Negative charged surface: 223.623  Volume: 363.375
  Hydrophobic surface: 524.947  Hydrophilic surface: 110.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00931807
CHEMDIV-ZINC04192570