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COMGENEX-ZINC04875602

 MMsINC code: MMs01165186
Type: Neutral
Formula: C23H35N3O3S
SMILES:   S1CC(NC12CCN(CC2)C(=O)CCCCC)C(=O)NCCc1ccccc1OC
InChI:   InChI=1/C23H35N3O3S/c1-3-4-5-10-21(27)26-15-12-23(13-16-26)25-19(17-30-23)22(28)24-14-11-18-8-6-7-9-20(18)29-2/h6-9,19,25H,3-5,10-17H2,1-2H3,(H,24,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.617 g/mol  logS: -4.98023  SlogP: 2.95787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467506  Sterimol/B1: 3.26082  Sterimol/B2: 3.57483  Sterimol/B3: 5.63028
  Sterimol/B4: 7.24137  Sterimol/L: 24.296 
 
 Surface and Volume Properties
  Accessible surface: 781.126  Positive charged surface: 575.546  Negative charged surface: 205.58  Volume: 436.25
  Hydrophobic surface: 644.357  Hydrophilic surface: 136.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.