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FDA-ZINC00608229

 MMsINC code: MMs01725255
Type: Ionized
Formula: C24H32N3OS+
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CCN(CC1)C)cc(cc2)C(=O)CCC
InChI:   InChI=1/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.606 g/mol  logS: -4.89146  SlogP: 3.4925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804176  Sterimol/B1: 2.53313  Sterimol/B2: 3.49064  Sterimol/B3: 3.64644
  Sterimol/B4: 14.026  Sterimol/L: 15.9366 
 
 Surface and Volume Properties
  Accessible surface: 718.991  Positive charged surface: 535.887  Negative charged surface: 183.104  Volume: 424.625
  Hydrophobic surface: 606.383  Hydrophilic surface: 112.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01725254
FDA-ZINC00608229