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COMGENEX-ZINC06869089

 MMsINC code: MMs01217508
Type: Neutral
Formula: C22H30N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC)c1nc(cc(n1)N1CCCCC1C)CC
InChI:   InChI=1/C22H30N4OS/c1-4-19-14-20(26-13-7-6-8-16(26)3)25-22(24-19)28-15-17-9-11-18(12-10-17)21(27)23-5-2/h9-12,14,16H,4-8,13,15H2,1-3H3,(H,23,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.575 g/mol  logS: -5.98731  SlogP: 4.72617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06426  Sterimol/B1: 2.57442  Sterimol/B2: 3.13237  Sterimol/B3: 5.50263
  Sterimol/B4: 9.65035  Sterimol/L: 20.827 
 
 Surface and Volume Properties
  Accessible surface: 738.862  Positive charged surface: 508.359  Negative charged surface: 230.504  Volume: 403.375
  Hydrophobic surface: 575.91  Hydrophilic surface: 162.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.