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PUBCHEM-ZINC03601545

 MMsINC code: MMs03018999
Type: Neutral
Formula: C21H26N2OS
SMILES:   S1c2c(cc(OCC)cc2)C(N2CCN(CC2)C)Cc2c1cccc2
InChI:   InChI=1/C21H26N2OS/c1-3-24-17-8-9-21-18(15-17)19(23-12-10-22(2)11-13-23)14-16-6-4-5-7-20(16)25-21/h4-9,15,19H,3,10-14H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.518 g/mol  logS: -4.70978  SlogP: 4.17657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128516  Sterimol/B1: 2.56125  Sterimol/B2: 5.14654  Sterimol/B3: 5.21245
  Sterimol/B4: 8.65808  Sterimol/L: 15.4866 
 
 Surface and Volume Properties
  Accessible surface: 611.283  Positive charged surface: 438.342  Negative charged surface: 172.941  Volume: 356
  Hydrophobic surface: 549.731  Hydrophilic surface: 61.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03019000
PUBCHEM-ZINC03601545