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PUBCHEM-ZINC05138696

 MMsINC code: MMs03210689
Type: Neutral
Formula: C23H29N3OS
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)cc(cc2)C(=O)CC
InChI:   InChI=1/C23H29N3OS/c1-3-21(27)18-9-10-23-20(17-18)26(19-7-4-5-8-22(19)28-23)12-6-11-25-15-13-24(2)14-16-25/h4-5,7-10,17H,3,6,11-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.571 g/mol  logS: -4.40063  SlogP: 4.5195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07613  Sterimol/B1: 2.188  Sterimol/B2: 3.04203  Sterimol/B3: 3.91923
  Sterimol/B4: 13.4728  Sterimol/L: 16.1363 
 
 Surface and Volume Properties
  Accessible surface: 676.444  Positive charged surface: 490.383  Negative charged surface: 186.06  Volume: 397.375
  Hydrophobic surface: 578.432  Hydrophilic surface: 98.012
 
 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


MMs03210690
PUBCHEM-ZINC05138696