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CHEMDIV-ZINC06797751

 MMsINC code: MMs01026237
Type: Ionized
Formula: C24H29N2OS+
SMILES:   s1cc(C[NH+]2CCN(CC2)c2ccc(OC)cc2)c(-c2ccc(cc2)C)c1C
InChI:   InChI=1/C24H28N2OS/c1-18-4-6-20(7-5-18)24-19(2)28-17-21(24)16-25-12-14-26(15-13-25)22-8-10-23(27-3)11-9-22/h4-11,17H,12-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.575 g/mol  logS: -6.02035  SlogP: 4.21204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856902  Sterimol/B1: 1.969  Sterimol/B2: 3.84851  Sterimol/B3: 4.2462
  Sterimol/B4: 10.3149  Sterimol/L: 19.0065 
 
 Surface and Volume Properties
  Accessible surface: 676.978  Positive charged surface: 474.448  Negative charged surface: 202.53  Volume: 409.75
  Hydrophobic surface: 641.772  Hydrophilic surface: 35.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01026236
CHEMDIV-ZINC06797751