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COMGENEX-ZINC06689222

 MMsINC code: MMs01184323
Type: Neutral
Formula: C24H30N4O2
SMILES:   o1nc(-c2ccccc2)c(CN(C(=O)C2CCCCCC2)Cc2nccn2C)c1C
InChI:   InChI=1/C24H30N4O2/c1-18-21(23(26-30-18)19-10-8-5-9-11-19)16-28(17-22-25-14-15-27(22)2)24(29)20-12-6-3-4-7-13-20/h5,8-11,14-15,20H,3-4,6-7,12-13,16-17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -5.24763  SlogP: 5.77472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291585  Sterimol/B1: 2.61244  Sterimol/B2: 2.64252  Sterimol/B3: 6.70192
  Sterimol/B4: 9.08381  Sterimol/L: 12.4892 
 
 Surface and Volume Properties
  Accessible surface: 632.858  Positive charged surface: 427.993  Negative charged surface: 204.866  Volume: 406.625
  Hydrophobic surface: 562.7  Hydrophilic surface: 70.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.