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NCID-ZINC01726951

 MMsINC code: MMs02350607
Type: Neutral
Formula: C22H38N2O
SMILES:   Oc1c(cc(cc1CN(C)C)C1(CC(CCC1C)(C)C)C)CN(C)C
InChI:   InChI=1/C22H38N2O/c1-16-9-10-21(2,3)15-22(16,4)19-11-17(13-23(5)6)20(25)18(12-19)14-24(7)8/h11-12,16,25H,9-10,13-15H2,1-8H3/t16-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.559 g/mol  logS: -5.77469  SlogP: 5.1521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162806  Sterimol/B1: 2.18004  Sterimol/B2: 4.179  Sterimol/B3: 6.08705
  Sterimol/B4: 8.01635  Sterimol/L: 14.3548 
 
 Surface and Volume Properties
  Accessible surface: 631.35  Positive charged surface: 539.065  Negative charged surface: 92.2855  Volume: 386.375
  Hydrophobic surface: 523.332  Hydrophilic surface: 108.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02350608
NCID-ZINC01726951