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CHEMDIV-ZINC02921571

 MMsINC code: MMs00891358
Type: Ionized
Formula: C23H27N4O2S+
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)N1CC[NH+](CC1)Cc1ccccc1)C2=O
InChI:   InChI=1/C23H26N4O2S/c28-20(26-12-10-25(11-13-26)14-17-6-2-1-3-7-17)15-27-16-24-22-21(23(27)29)18-8-4-5-9-19(18)30-22/h1-3,6-7,16H,4-5,8-15H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -4.89238  SlogP: 1.93614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516294  Sterimol/B1: 2.69039  Sterimol/B2: 3.051  Sterimol/B3: 5.86924
  Sterimol/B4: 7.05034  Sterimol/L: 20.4113 
 
 Surface and Volume Properties
  Accessible surface: 706.622  Positive charged surface: 497.82  Negative charged surface: 208.802  Volume: 406.875
  Hydrophobic surface: 594.019  Hydrophilic surface: 112.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00891357
CHEMDIV-ZINC02921571