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CHEMDIV-ZINC06802678

 MMsINC code: MMs01029763
Type: Ionized
Formula: C23H29N4O2S+
SMILES:   S1CC(=O)N(c2cccnc12)CCCC(=O)NC1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C23H28N4O2S/c28-21(9-5-13-27-20-8-4-12-24-23(20)30-17-22(27)29)25-19-10-14-26(15-11-19)16-18-6-2-1-3-7-18/h1-4,6-8,12,19H,5,9-11,13-17H2,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -4.15438  SlogP: 1.9306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407604  Sterimol/B1: 3.05158  Sterimol/B2: 3.57997  Sterimol/B3: 3.98223
  Sterimol/B4: 7.5069  Sterimol/L: 21.245 
 
 Surface and Volume Properties
  Accessible surface: 744.376  Positive charged surface: 507.199  Negative charged surface: 237.178  Volume: 416.875
  Hydrophobic surface: 578.796  Hydrophilic surface: 165.58
 
 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:


MMs01029762
CHEMDIV-ZINC06802678