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COMGENEX-ZINC06774551

 MMsINC code: MMs01206602
Type: Neutral
Formula: C22H33N5O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCCN(C)C)c1nc(cc(n1)N(CCC)C)COC
InChI:   InChI=1/C22H33N5O2S/c1-6-11-27(4)20-14-19(15-29-5)24-22(25-20)30-16-17-8-7-9-18(13-17)21(28)23-10-12-26(2)3/h7-9,13-14H,6,10-12,15-16H2,1-5H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.605 g/mol  logS: -4.75957  SlogP: 3.5857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491128  Sterimol/B1: 2.88818  Sterimol/B2: 3.6508  Sterimol/B3: 6.55393
  Sterimol/B4: 7.93982  Sterimol/L: 23.7747 
 
 Surface and Volume Properties
  Accessible surface: 817.339  Positive charged surface: 645.874  Negative charged surface: 171.465  Volume: 437.25
  Hydrophobic surface: 667.656  Hydrophilic surface: 149.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01206603
COMGENEX-ZINC06774551