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CHEMDIV-ZINC06936275

 MMsINC code: MMs01064745
Type: Neutral
Formula: C23H28N6O2
SMILES:   O(C)c1ccc(NC(=O)C2CCCN(C2)c2ncnc3n4CCCCCc4nc23)cc1
InChI:   InChI=1/C23H28N6O2/c1-31-18-10-8-17(9-11-18)26-23(30)16-6-5-12-28(14-16)21-20-22(25-15-24-21)29-13-4-2-3-7-19(29)27-20/h8-11,15-16H,2-7,12-14H2,1H3,(H,26,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.938 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: 0.0162153  Sterimol/B1: 2.9091  Sterimol/B2: 3.40966  Sterimol/B3: 4.90398
  Sterimol/B4: 5.31701  Sterimol/L: 23.1572 
 
 Surface and Volume Properties
  Accessible surface: 708.466  Positive charged surface: 559.32  Negative charged surface: 149.147  Volume: 403.625
  Hydrophobic surface: 590.826  Hydrophilic surface: 117.64
 
 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.