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COMGENEX-ZINC04490103

 MMsINC code: MMs01141528
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c2n(Cc3ccc(cc3)C)c(cc2cc1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C21H25N3O2S/c1-16-2-4-17(5-3-16)15-24-19(14-18-6-13-27-21(18)24)20(25)22-7-8-23-9-11-26-12-10-23/h2-6,13-14H,7-12,15H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.71728  SlogP: 3.38792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604188  Sterimol/B1: 2.19531  Sterimol/B2: 2.36927  Sterimol/B3: 4.83194
  Sterimol/B4: 9.88181  Sterimol/L: 17.3894 
 
 Surface and Volume Properties
  Accessible surface: 641.177  Positive charged surface: 408.096  Negative charged surface: 226  Volume: 372.875
  Hydrophobic surface: 574.143  Hydrophilic surface: 67.034
 
 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


MMs01141529
COMGENEX-ZINC04490103