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PUBCHEM-ZINC00971610

 MMsINC code: MMs02746721
Type: Neutral
Formula: C22H31NO
SMILES:   O(C(c1ccccc1C)c1ccccc1)CCN(C(C)C)C(C)C
InChI:   InChI=1/C22H31NO/c1-17(2)23(18(3)4)15-16-24-22(20-12-7-6-8-13-20)21-14-10-9-11-19(21)5/h6-14,17-18,22H,15-16H2,1-5H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.496 g/mol  logS: -4.94963  SlogP: 5.31532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175118  Sterimol/B1: 2.49084  Sterimol/B2: 4.17533  Sterimol/B3: 5.67168
  Sterimol/B4: 7.01016  Sterimol/L: 14.1768 
 
 Surface and Volume Properties
  Accessible surface: 598.624  Positive charged surface: 374.564  Negative charged surface: 224.06  Volume: 363.5
  Hydrophobic surface: 530.422  Hydrophilic surface: 68.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02746722
PUBCHEM-ZINC00971610