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PUBCHEM-ZINC00722220

 MMsINC code: MMs02733221
Type: Ionized
Formula: C24H25N2S+
SMILES:   S1c2c(cccc2)C([NH+]2CCN(CC2)c2ccccc2)Cc2c1cccc2
InChI:   InChI=1/C24H24N2S/c1-2-9-20(10-3-1)25-14-16-26(17-15-25)22-18-19-8-4-6-12-23(19)27-24-13-7-5-11-21(22)24/h1-13,22H,14-18H2/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.544 g/mol  logS: -6.13166  SlogP: 3.93557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117205  Sterimol/B1: 3.46655  Sterimol/B2: 4.46044  Sterimol/B3: 4.81382
  Sterimol/B4: 6.98647  Sterimol/L: 17.6071 
 
 Surface and Volume Properties
  Accessible surface: 637.264  Positive charged surface: 391.058  Negative charged surface: 246.206  Volume: 380.75
  Hydrophobic surface: 588.725  Hydrophilic surface: 48.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02733220
PUBCHEM-ZINC00722220