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IFLAB-ZINC02457533

 MMsINC code: MMs01990645
Type: Neutral
Formula: C21H24N2O3
SMILES:   OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H24N2O3/c1-15(2)16-7-9-19(10-8-16)22-11-13-23(14-12-22)20(24)17-3-5-18(6-4-17)21(25)26/h3-10,15H,11-14H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.76937  SlogP: 3.4706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608753  Sterimol/B1: 3.24617  Sterimol/B2: 4.29029  Sterimol/B3: 4.46088
  Sterimol/B4: 5.18577  Sterimol/L: 19.0946 
 
 Surface and Volume Properties
  Accessible surface: 629.274  Positive charged surface: 410.974  Negative charged surface: 218.301  Volume: 348.25
  Hydrophobic surface: 447.452  Hydrophilic surface: 181.822
 
 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


MMs01990646
IFLAB-ZINC02457533