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CHEMDIV-ZINC04936621

 MMsINC code: MMs00971095
Type: Ionized
Formula: C21H31N4O2S+
SMILES:   S(CC(=O)NCCC[NH+]1CCN(CC1)C)C1=CC(=O)N(c2c1cccc2)CC
InChI:   InChI=1/C21H30N4O2S/c1-3-25-18-8-5-4-7-17(18)19(15-21(25)27)28-16-20(26)22-9-6-10-24-13-11-23(2)12-14-24/h4-5,7-8,15H,3,6,9-14,16H2,1-2H3,(H,22,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.571 g/mol  logS: -3.78841  SlogP: 0.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626469  Sterimol/B1: 2.10865  Sterimol/B2: 4.49732  Sterimol/B3: 5.21858
  Sterimol/B4: 6.9056  Sterimol/L: 21.0268 
 
 Surface and Volume Properties
  Accessible surface: 729.504  Positive charged surface: 551.35  Negative charged surface: 178.153  Volume: 410
  Hydrophobic surface: 570.579  Hydrophilic surface: 158.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00971094
CHEMDIV-ZINC04936621