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COMGENEX-ZINC06695500

 MMsINC code: MMs01187137
Type: Ionized
Formula: C22H32N5O2S+
SMILES:   S(Cc1ccc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N1CCCC1)COC
InChI:   InChI=1/C22H31N5O2S/c1-26(2)13-10-23-21(28)18-8-6-17(7-9-18)16-30-22-24-19(15-29-3)14-20(25-22)27-11-4-5-12-27/h6-9,14H,4-5,10-13,15-16H2,1-3H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.597 g/mol  logS: -4.75858  SlogP: 1.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208175  Sterimol/B1: 2.59178  Sterimol/B2: 4.85664  Sterimol/B3: 6.55374
  Sterimol/B4: 6.75398  Sterimol/L: 23.1975 
 
 Surface and Volume Properties
  Accessible surface: 804.463  Positive charged surface: 645.586  Negative charged surface: 158.878  Volume: 435.25
  Hydrophobic surface: 614.837  Hydrophilic surface: 189.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01187136
COMGENEX-ZINC06695500