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COMGENEX-ZINC04762144

 MMsINC code: MMs01158600
Type: Ionized
Formula: C23H34N5OS+
SMILES:   s1nc(nc1N1CCCC1C(=O)NCCC[NH+]1CCCCC1C)Cc1ccccc1
InChI:   InChI=1/C23H33N5OS/c1-18-9-5-6-14-27(18)15-8-13-24-22(29)20-12-7-16-28(20)23-25-21(26-30-23)17-19-10-3-2-4-11-19/h2-4,10-11,18,20H,5-9,12-17H2,1H3,(H,24,29)/p+1/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.625 g/mol  logS: -4.76683  SlogP: 2.06127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384757  Sterimol/B1: 2.68562  Sterimol/B2: 4.65719  Sterimol/B3: 5.78301
  Sterimol/B4: 5.98385  Sterimol/L: 20.9089 
 
 Surface and Volume Properties
  Accessible surface: 766.726  Positive charged surface: 593.351  Negative charged surface: 173.375  Volume: 439.5
  Hydrophobic surface: 667.329  Hydrophilic surface: 99.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01158599
COMGENEX-ZINC04762144