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PUBCHEM-ZINC03603059

 MMsINC code: MMs03019572
Type: Neutral
Formula: C23H29N3OS
SMILES:   S(CCN1CCN(CC1)C)C(=O)N1c2c(cccc2)C(c2c1cccc2)(C)C
InChI:   InChI=1/C23H29N3OS/c1-23(2)18-8-4-6-10-20(18)26(21-11-7-5-9-19(21)23)22(27)28-17-16-25-14-12-24(3)13-15-25/h4-11H,12-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.571 g/mol  logS: -5.48517  SlogP: 4.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364795  Sterimol/B1: 2.92427  Sterimol/B2: 4.06214  Sterimol/B3: 5.78765
  Sterimol/B4: 6.41255  Sterimol/L: 18.8872 
 
 Surface and Volume Properties
  Accessible surface: 672.218  Positive charged surface: 488.147  Negative charged surface: 184.071  Volume: 393.75
  Hydrophobic surface: 595.992  Hydrophilic surface: 76.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03019573
PUBCHEM-ZINC03603059