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COMGENEX-ZINC06695502

 MMsINC code: MMs01187139
Type: Neutral
Formula: C21H29N5O2S
SMILES:   S(Cc1oc(cc1)C(=O)NCC1CC1)c1nc(cc(n1)N1CCN(CC1)CC)C
InChI:   InChI=1/C21H29N5O2S/c1-3-25-8-10-26(11-9-25)19-12-15(2)23-21(24-19)29-14-17-6-7-18(28-17)20(27)22-13-16-4-5-16/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.562 g/mol  logS: -5.28411  SlogP: 3.21842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656698  Sterimol/B1: 2.48838  Sterimol/B2: 4.60426  Sterimol/B3: 4.79499
  Sterimol/B4: 9.31485  Sterimol/L: 21.3623 
 
 Surface and Volume Properties
  Accessible surface: 769.791  Positive charged surface: 543.262  Negative charged surface: 226.529  Volume: 407.75
  Hydrophobic surface: 566.006  Hydrophilic surface: 203.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01187140
COMGENEX-ZINC06695502