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COMGENEX-ZINC04379612

 MMsINC code: MMs01135195
Type: Neutral
Formula: C21H28N4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)N1CCC(CC1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C21H28N4OS/c1-15-5-7-17(8-6-15)14-19-22-21(27-23-19)25-11-3-4-18(25)20(26)24-12-9-16(2)10-13-24/h5-8,16,18H,3-4,9-14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=138.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.548 g/mol  logS: -5.2475  SlogP: 3.66459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646633  Sterimol/B1: 2.48265  Sterimol/B2: 4.74958  Sterimol/B3: 5.48868
  Sterimol/B4: 5.57671  Sterimol/L: 19.4247 
 
 Surface and Volume Properties
  Accessible surface: 677.664  Positive charged surface: 493.095  Negative charged surface: 184.569  Volume: 380.125
  Hydrophobic surface: 590.567  Hydrophilic surface: 87.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.