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COMGENEX-ZINC06802150

 MMsINC code: MMs01211578
Type: Neutral
Formula: C23H34N4OS
SMILES:   S(Cc1cc(ccc1)C(=O)NCC(C)C)c1nc(cc(n1)N(CC)CC)C(C)C
InChI:   InChI=1/C23H34N4OS/c1-7-27(8-2)21-13-20(17(5)6)25-23(26-21)29-15-18-10-9-11-19(12-18)22(28)24-14-16(3)4/h9-13,16-17H,7-8,14-15H2,1-6H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=43.7232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.618 g/mol  logS: -6.16568  SlogP: 5.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572386  Sterimol/B1: 2.92269  Sterimol/B2: 4.12945  Sterimol/B3: 5.21874
  Sterimol/B4: 8.2238  Sterimol/L: 21.0856 
 
 Surface and Volume Properties
  Accessible surface: 769.327  Positive charged surface: 515.985  Negative charged surface: 253.342  Volume: 434
  Hydrophobic surface: 533.344  Hydrophilic surface: 235.983
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.