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CHEMDIV-ZINC06936119

 MMsINC code: MMs01064690
Type: Neutral
Formula: C23H28N6O2
SMILES:   O(C)c1cc(NC(=O)C2CCCN(C2)c2ncnc3n4CCCCCc4nc23)ccc1
InChI:   InChI=1/C23H28N6O2/c1-31-18-9-5-8-17(13-18)26-23(30)16-7-6-11-28(14-16)21-20-22(25-15-24-21)29-12-4-2-3-10-19(29)27-20/h5,8-9,13,15-16H,2-4,6-7,10-12,14H2,1H3,(H,26,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -4.58129  SlogP: 3.68277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266363  Sterimol/B1: 2.42135  Sterimol/B2: 4.28256  Sterimol/B3: 4.60828
  Sterimol/B4: 5.62821  Sterimol/L: 22.7872 
 
 Surface and Volume Properties
  Accessible surface: 711.168  Positive charged surface: 563.858  Negative charged surface: 147.31  Volume: 401.875
  Hydrophobic surface: 591.95  Hydrophilic surface: 119.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.