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COMGENEX-ZINC04590278

 MMsINC code: MMs01150417
Type: Ionized
Formula: C23H36N5OS+
SMILES:   s1nc(nc1N(C(C)C)CCC(=O)NCC[NH+]1CCCCC1)Cc1ccc(cc1)C
InChI:   InChI=1/C23H35N5OS/c1-18(2)28(15-11-22(29)24-12-16-27-13-5-4-6-14-27)23-25-21(26-30-23)17-20-9-7-19(3)8-10-20/h7-10,18H,4-6,11-17H2,1-3H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.641 g/mol  logS: -4.69573  SlogP: 2.22719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109823  Sterimol/B1: 2.36632  Sterimol/B2: 2.50321  Sterimol/B3: 6.63737
  Sterimol/B4: 11.1261  Sterimol/L: 17.9808 
 
 Surface and Volume Properties
  Accessible surface: 753.152  Positive charged surface: 583.059  Negative charged surface: 170.093  Volume: 447
  Hydrophobic surface: 656.901  Hydrophilic surface: 96.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01150416
COMGENEX-ZINC04590278