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COMGENEX-ZINC06754257

 MMsINC code: MMs01200006
Type: Neutral
Formula: C23H34N4O2
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)N3CCN(CC3)CC)c2CC)cc1
InChI:   InChI=1/C23H34N4O2/c1-6-21-22(23(28)26-14-12-25(7-2)13-15-26)20(16-17(3)4)24-27(21)18-8-10-19(29-5)11-9-18/h8-11,17H,6-7,12-16H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -4.06401  SlogP: 3.41944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118232  Sterimol/B1: 2.56501  Sterimol/B2: 3.46156  Sterimol/B3: 5.50491
  Sterimol/B4: 9.67878  Sterimol/L: 18.516 
 
 Surface and Volume Properties
  Accessible surface: 697.449  Positive charged surface: 524.066  Negative charged surface: 173.383  Volume: 416.625
  Hydrophobic surface: 576.774  Hydrophilic surface: 120.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01200007
COMGENEX-ZINC06754257