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COMGENEX-ZINC06675881

 MMsINC code: MMs01178226
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1ccnc1CN(C(=O)c1c2c(ncc1)cccc2)C(CCc1ccccc1)C
InChI:   InChI=1/C24H23N3OS/c1-18(11-12-19-7-3-2-4-8-19)27(17-23-26-15-16-29-23)24(28)21-13-14-25-22-10-6-5-9-20(21)22/h2-10,13-16,18H,11-12,17H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -4.84126  SlogP: 5.62137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142584  Sterimol/B1: 2.97261  Sterimol/B2: 3.47644  Sterimol/B3: 5.06837
  Sterimol/B4: 7.65063  Sterimol/L: 17.6603 
 
 Surface and Volume Properties
  Accessible surface: 642.269  Positive charged surface: 384.423  Negative charged surface: 255.618  Volume: 392.75
  Hydrophobic surface: 577.672  Hydrophilic surface: 64.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.