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SPECS-ZINC00011025

 MMsINC code: MMs03932445
Type: Neutral
Formula: C19H23NOS
SMILES:   S(C)c1ccc(OC2CCN(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C19H23NOS/c1-22-19-9-7-17(8-10-19)21-18-11-13-20(14-12-18)15-16-5-3-2-4-6-16/h2-10,18H,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -4.67483  SlogP: 4.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567639  Sterimol/B1: 3.4373  Sterimol/B2: 3.69275  Sterimol/B3: 3.72578
  Sterimol/B4: 5.99081  Sterimol/L: 18.3344 
 
 Surface and Volume Properties
  Accessible surface: 586.032  Positive charged surface: 367.847  Negative charged surface: 218.186  Volume: 321.375
  Hydrophobic surface: 530.499  Hydrophilic surface: 55.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03932446
SPECS-ZINC00011025