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PUBCHEM-ZINC03727331

 MMsINC code: MMs03059139
Type: Ionized
Formula: C25H25N2S+
SMILES:   s1cc(c2c1cccc2)C([NH+]1CCNCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H24N2S/c1-2-6-19(7-3-1)20-10-12-21(13-11-20)25(27-16-14-26-15-17-27)23-18-28-24-9-5-4-8-22(23)24/h1-13,18,25-26H,14-17H2/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.555 g/mol  logS: -6.84243  SlogP: 4.2413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10118  Sterimol/B1: 3.91174  Sterimol/B2: 4.90282  Sterimol/B3: 6.48579
  Sterimol/B4: 7.02055  Sterimol/L: 16.4657 
 
 Surface and Volume Properties
  Accessible surface: 661.951  Positive charged surface: 409.474  Negative charged surface: 244.753  Volume: 395.625
  Hydrophobic surface: 622.103  Hydrophilic surface: 39.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03059138
PUBCHEM-ZINC03727331