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NCID-ZINC01646841

 MMsINC code: MMs02287493
Type: Neutral
Formula: C25H26N2OS
SMILES:   S1c2c(N(c3c1cccc3)CCCCN(C)C)cc(cc2)C(=O)c1ccccc1
InChI:   InChI=1/C25H26N2OS/c1-26(2)16-8-9-17-27-21-12-6-7-13-23(21)29-24-15-14-20(18-22(24)27)25(28)19-10-4-3-5-11-19/h3-7,10-15,18H,8-9,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -6.11444  SlogP: 5.8621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404482  Sterimol/B1: 2.26028  Sterimol/B2: 2.30564  Sterimol/B3: 3.9172
  Sterimol/B4: 12.3257  Sterimol/L: 17.066 
 
 Surface and Volume Properties
  Accessible surface: 686.919  Positive charged surface: 445.466  Negative charged surface: 241.453  Volume: 404.75
  Hydrophobic surface: 607.829  Hydrophilic surface: 79.09
 
 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


MMs02287494
NCID-ZINC01646841