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PUBCHEM-ZINC02006351

 MMsINC code: MMs02846479
Type: Neutral
Formula: C21H26N2OS
SMILES:   S1c2c(N(CCCN(C)C)C(C1C(=O)C)c1ccccc1)cccc2
InChI:   InChI=1/C21H26N2OS/c1-16(24)21-20(17-10-5-4-6-11-17)23(15-9-14-22(2)3)18-12-7-8-13-19(18)25-21/h4-8,10-13,20-21H,9,14-15H2,1-3H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.518 g/mol  logS: -4.6888  SlogP: 4.3448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15995  Sterimol/B1: 3.49906  Sterimol/B2: 4.96713  Sterimol/B3: 5.97761
  Sterimol/B4: 6.21789  Sterimol/L: 13.0702 
 
 Surface and Volume Properties
  Accessible surface: 587.495  Positive charged surface: 403.103  Negative charged surface: 184.392  Volume: 358.625
  Hydrophobic surface: 516.479  Hydrophilic surface: 71.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02846480
PUBCHEM-ZINC02006351