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COMGENEX-ZINC06695491

 MMsINC code: MMs01187126
Type: Ionized
Formula: C23H34N5OS+
SMILES:   S(Cc1ccc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N1CCCC1)C(C)C
InChI:   InChI=1/C23H33N5OS/c1-17(2)20-15-21(28-12-5-6-13-28)26-23(25-20)30-16-18-7-9-19(10-8-18)22(29)24-11-14-27(3)4/h7-10,15,17H,5-6,11-14,16H2,1-4H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.625 g/mol  logS: -5.20639  SlogP: 2.6332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305315  Sterimol/B1: 2.48602  Sterimol/B2: 2.67342  Sterimol/B3: 5.43151
  Sterimol/B4: 9.79183  Sterimol/L: 21.6094 
 
 Surface and Volume Properties
  Accessible surface: 802.94  Positive charged surface: 612.803  Negative charged surface: 190.137  Volume: 442.25
  Hydrophobic surface: 588.876  Hydrophilic surface: 214.064
 
 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:


MMs01187125
COMGENEX-ZINC06695491