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PUBCHEM-ZINC03762656

 MMsINC code: MMs03074021
Type: Neutral
Formula: C24H32N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1ccc(cc1)C(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N2O2/c1-17(2)18-7-9-19(10-8-18)23(20-11-13-22(14-12-20)25(3)4)26-15-5-6-21(16-26)24(27)28/h7-14,17,21,23H,5-6,15-16H2,1-4H3,(H,27,28)/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -4.7607  SlogP: 4.8575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139013  Sterimol/B1: 2.88845  Sterimol/B2: 3.96947  Sterimol/B3: 5.26647
  Sterimol/B4: 9.61451  Sterimol/L: 15.5446 
 
 Surface and Volume Properties
  Accessible surface: 687.673  Positive charged surface: 509.98  Negative charged surface: 177.694  Volume: 399.25
  Hydrophobic surface: 555.931  Hydrophilic surface: 131.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.