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COMGENEX-ZINC04925298

 MMsINC code: MMs01169764
Type: Neutral
Formula: C24H31N3OS
SMILES:   s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)NCCCN1CCCCC1C
InChI:   InChI=1/C24H31N3OS/c1-18-9-6-7-14-26(18)15-8-13-25-23(28)22-17-21-12-16-29-24(21)27(22)19(2)20-10-4-3-5-11-20/h3-5,10-12,16-19H,6-9,13-15H2,1-2H3,(H,25,28)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.598 g/mol  logS: -5.56222  SlogP: 5.4019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508791  Sterimol/B1: 2.88843  Sterimol/B2: 4.07202  Sterimol/B3: 4.81242
  Sterimol/B4: 7.62394  Sterimol/L: 18.7202 
 
 Surface and Volume Properties
  Accessible surface: 689.607  Positive charged surface: 447.692  Negative charged surface: 236.786  Volume: 412
  Hydrophobic surface: 614.804  Hydrophilic surface: 74.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01169765
COMGENEX-ZINC04925298