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COMGENEX-ZINC04752196

 MMsINC code: MMs01157011
Type: Ionized
Formula: C21H29N4O3S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CC)c1ccccc1)CC[NH+]1CCOCC1
InChI:   InChI=1/C21H28N4O3S/c1-2-18(17-6-4-3-5-7-17)20(27)25(10-9-24-11-13-28-14-12-24)16-19(26)23-21-22-8-15-29-21/h3-8,15,18H,2,9-14,16H2,1H3,(H,22,23,26)/p+1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=91.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -3.83626  SlogP: 1.0191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213453  Sterimol/B1: 2.10698  Sterimol/B2: 2.60391  Sterimol/B3: 7.29239
  Sterimol/B4: 9.61288  Sterimol/L: 17.0712 
 
 Surface and Volume Properties
  Accessible surface: 684.162  Positive charged surface: 475.626  Negative charged surface: 208.536  Volume: 411.875
  Hydrophobic surface: 552.104  Hydrophilic surface: 132.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01157010
COMGENEX-ZINC04752196