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NIH-ZINC03958847

 MMsINC code: MMs02526312
Type: Ionized
Formula: C21H31N4OS+
SMILES:   s1cccc1C([NH+]1CCN(CC1)C)C(NC(=O)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C21H30N4OS/c1-16(22-21(26)17-7-9-18(10-8-17)23(2)3)20(19-6-5-15-27-19)25-13-11-24(4)12-14-25/h5-10,15-16,20H,11-14H2,1-4H3,(H,22,26)/p+1/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.572 g/mol  logS: -3.28043  SlogP: 1.5995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672897  Sterimol/B1: 2.29238  Sterimol/B2: 4.49038  Sterimol/B3: 6.35614
  Sterimol/B4: 6.51296  Sterimol/L: 19.4104 
 
 Surface and Volume Properties
  Accessible surface: 676.529  Positive charged surface: 517.817  Negative charged surface: 158.712  Volume: 401.5
  Hydrophobic surface: 617.109  Hydrophilic surface: 59.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02526311
NIH-ZINC03958847