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PUBCHEM-ZINC03737696

 MMsINC code: MMs03064797
Type: Neutral
Formula: C23H28N2O
SMILES:   O(C)c1ccc(cc1C1NCCc2c1[nH]c1c2cc(cc1)C)C(C)(C)C
InChI:   InChI=1/C23H28N2O/c1-14-6-8-19-17(12-14)16-10-11-24-21(22(16)25-19)18-13-15(23(2,3)4)7-9-20(18)26-5/h6-9,12-13,21,24-25H,10-11H2,1-5H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -6.06385  SlogP: 5.11299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20489  Sterimol/B1: 2.5601  Sterimol/B2: 3.58537  Sterimol/B3: 6.76105
  Sterimol/B4: 7.07437  Sterimol/L: 16.0852 
 
 Surface and Volume Properties
  Accessible surface: 638.305  Positive charged surface: 455.88  Negative charged surface: 176.517  Volume: 366.375
  Hydrophobic surface: 560.153  Hydrophilic surface: 78.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064798
PUBCHEM-ZINC03737696