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COMGENEX-ZINC06868806

 MMsINC code: MMs01217178
Type: Neutral
Formula: C21H30N4OS
SMILES:   S(Cc1cc(ccc1)C(=O)NCC(C)C)c1nc(cc(n1)N(CCC)C)C
InChI:   InChI=1/C21H30N4OS/c1-6-10-25(5)19-11-16(4)23-21(24-19)27-14-17-8-7-9-18(12-17)20(26)22-13-15(2)3/h7-9,11-12,15H,6,10,13-14H2,1-5H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=37.6573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.564 g/mol  logS: -5.6367  SlogP: 4.57572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451593  Sterimol/B1: 3.34214  Sterimol/B2: 3.4071  Sterimol/B3: 5.61272
  Sterimol/B4: 6.10151  Sterimol/L: 22.7875 
 
 Surface and Volume Properties
  Accessible surface: 744.399  Positive charged surface: 513.572  Negative charged surface: 230.827  Volume: 398.125
  Hydrophobic surface: 569.417  Hydrophilic surface: 174.982
 
 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.