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PUBCHEM-ZINC03727051

 MMsINC code: MMs03058964
Type: Neutral
Formula: C20H27N3S
SMILES:   S(C)c1ccc(cc1)C(N1CCNCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H27N3S/c1-22(2)18-8-4-16(5-9-18)20(23-14-12-21-13-15-23)17-6-10-19(24-3)11-7-17/h4-11,20-21H,12-15H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.523 g/mol  logS: -3.88882  SlogP: 3.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187136  Sterimol/B1: 3.80073  Sterimol/B2: 4.48611  Sterimol/B3: 5.13338
  Sterimol/B4: 7.71084  Sterimol/L: 14.9485 
 
 Surface and Volume Properties
  Accessible surface: 615.595  Positive charged surface: 461.196  Negative charged surface: 154.399  Volume: 353.625
  Hydrophobic surface: 541.77  Hydrophilic surface: 73.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03058965
PUBCHEM-ZINC03727051