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CHEMDIV-ZINC06936081

 MMsINC code: MMs01064679
Type: Neutral
Formula: C23H28N6O2
SMILES:   O(C)c1ccccc1NC(=O)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C23H28N6O2/c1-31-18-10-5-4-9-17(18)26-23(30)16-8-7-12-28(14-16)21-20-22(25-15-24-21)29-13-6-2-3-11-19(29)27-20/h4-5,9-10,15-16H,2-3,6-8,11-14H2,1H3,(H,26,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.389 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: 0.0169946  Sterimol/B1: 2.55875  Sterimol/B2: 3.05067  Sterimol/B3: 3.31257
  Sterimol/B4: 7.84773  Sterimol/L: 20.6887 
 
 Surface and Volume Properties
  Accessible surface: 706.348  Positive charged surface: 559.526  Negative charged surface: 146.822  Volume: 402.125
  Hydrophobic surface: 597.165  Hydrophilic surface: 109.183
 
 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.