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COMGENEX-ZINC06802064

 MMsINC code: MMs01211487
Type: Neutral
Formula: C22H30N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC1CC1)c1nc(cc(n1)N(CCC)C)CC
InChI:   InChI=1/C22H30N4OS/c1-4-12-26(3)20-13-19(5-2)24-22(25-20)28-15-17-8-10-18(11-9-17)21(27)23-14-16-6-7-16/h8-11,13,16H,4-7,12,14-15H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=44.0612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.575 g/mol  logS: -5.73643  SlogP: 4.58367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409391  Sterimol/B1: 2.75202  Sterimol/B2: 4.37195  Sterimol/B3: 5.71292
  Sterimol/B4: 6.8631  Sterimol/L: 23.2435 
 
 Surface and Volume Properties
  Accessible surface: 763.927  Positive charged surface: 521.422  Negative charged surface: 242.505  Volume: 412.5
  Hydrophobic surface: 559.482  Hydrophilic surface: 204.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.