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PUBCHEM-ZINC03723732

 MMsINC code: MMs03057258
Type: Neutral
Formula: C25H25N3OS
SMILES:   s1c2c(nc1C(N1CCNCC1)c1ccc(OCc3ccccc3)cc1)cccc2
InChI:   InChI=1/C25H25N3OS/c1-2-6-19(7-3-1)18-29-21-12-10-20(11-13-21)24(28-16-14-26-15-17-28)25-27-22-8-4-5-9-23(22)30-25/h1-13,24,26H,14-18H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.561 g/mol  logS: -5.27522  SlogP: 5.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701114  Sterimol/B1: 4.04403  Sterimol/B2: 4.5717  Sterimol/B3: 5.82115
  Sterimol/B4: 7.46584  Sterimol/L: 18.2451 
 
 Surface and Volume Properties
  Accessible surface: 713.462  Positive charged surface: 455.387  Negative charged surface: 258.076  Volume: 407.625
  Hydrophobic surface: 656.286  Hydrophilic surface: 57.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03057259
PUBCHEM-ZINC03723732