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KEYORGANICS-ZINC01399441

 MMsINC code: MMs02105480
Type: Neutral
Formula: C23H29N3O3S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H29N3O3S/c1-2-29-23(28)21-18-10-6-7-11-19(18)30-22(21)24-20(27)16-25-12-14-26(15-13-25)17-8-4-3-5-9-17/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -5.11821  SlogP: 3.56424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451419  Sterimol/B1: 2.47016  Sterimol/B2: 2.4711  Sterimol/B3: 5.05636
  Sterimol/B4: 10.2581  Sterimol/L: 20.2596 
 
 Surface and Volume Properties
  Accessible surface: 734.714  Positive charged surface: 524.263  Negative charged surface: 210.451  Volume: 410.5
  Hydrophobic surface: 638.437  Hydrophilic surface: 96.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02105481
KEYORGANICS-ZINC01399441