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PUBCHEM-ZINC03730652

 MMsINC code: MMs03060900
Type: Neutral
Formula: C17H22N2OS
SMILES:   s1ccc(C)c1C(N1CCNCC1)c1ccccc1OC
InChI:   InChI=1/C17H22N2OS/c1-13-7-12-21-17(13)16(19-10-8-18-9-11-19)14-5-3-4-6-15(14)20-2/h3-7,12,16,18H,8-11H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -2.95753  SlogP: 3.15522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234512  Sterimol/B1: 2.38348  Sterimol/B2: 3.28996  Sterimol/B3: 5.83814
  Sterimol/B4: 8.02104  Sterimol/L: 12.5481 
 
 Surface and Volume Properties
  Accessible surface: 522.265  Positive charged surface: 371.044  Negative charged surface: 151.221  Volume: 302.25
  Hydrophobic surface: 489.18  Hydrophilic surface: 33.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03060901
PUBCHEM-ZINC03730652