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CHEMDIV-ZINC06936510

 MMsINC code: MMs01064826
Type: Neutral
Formula: C23H28N6O2
SMILES:   O(C)c1ccccc1NC(=O)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C23H28N6O2/c1-31-18-8-5-4-7-17(18)26-23(30)16-10-13-28(14-11-16)21-20-22(25-15-24-21)29-12-6-2-3-9-19(29)27-20/h4-5,7-8,15-16H,2-3,6,9-14H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.815 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: 0.0569775  Sterimol/B1: 2.49805  Sterimol/B2: 3.24816  Sterimol/B3: 7.09447
  Sterimol/B4: 7.94205  Sterimol/L: 19.8802 
 
 Surface and Volume Properties
  Accessible surface: 705.241  Positive charged surface: 561.804  Negative charged surface: 143.437  Volume: 402.625
  Hydrophobic surface: 592.024  Hydrophilic surface: 113.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.