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COMGENEX-ZINC06837620

 MMsINC code: MMs01215873
Type: Neutral
Formula: C23H27N5OS
SMILES:   s1nc(nc1N1CCCN(CC1)C(=O)Nc1cc(ccc1)CC)Cc1ccccc1
InChI:   InChI=1/C23H27N5OS/c1-2-18-10-6-11-20(16-18)24-22(29)27-12-7-13-28(15-14-27)23-25-21(26-30-23)17-19-8-4-3-5-9-19/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -5.95666  SlogP: 4.43544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480973  Sterimol/B1: 3.60067  Sterimol/B2: 5.11731  Sterimol/B3: 5.28105
  Sterimol/B4: 5.98761  Sterimol/L: 21.3119 
 
 Surface and Volume Properties
  Accessible surface: 722.524  Positive charged surface: 509.843  Negative charged surface: 212.681  Volume: 411.5
  Hydrophobic surface: 633.989  Hydrophilic surface: 88.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.