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NCID-ZINC01696399

 MMsINC code: MMs02327170
Type: Neutral
Formula: C23H28N2OS
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCC(CC1)C)cc(cc2)C(=O)C
InChI:   InChI=1/C23H28N2OS/c1-17-10-14-24(15-11-17)12-5-13-25-20-6-3-4-7-22(20)27-23-9-8-19(18(2)26)16-21(23)25/h3-4,6-9,16-17H,5,10-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.556 g/mol  logS: -5.4215  SlogP: 5.6139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779143  Sterimol/B1: 2.23248  Sterimol/B2: 4.9138  Sterimol/B3: 6.99254
  Sterimol/B4: 7.41577  Sterimol/L: 16.1419 
 
 Surface and Volume Properties
  Accessible surface: 650.491  Positive charged surface: 431.134  Negative charged surface: 219.357  Volume: 383.625
  Hydrophobic surface: 552.008  Hydrophilic surface: 98.483
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02327171
NCID-ZINC01696399