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NCID-ZINC01631318

 MMsINC code: MMs02276304
Type: Neutral
Formula: C24H28N8O2
SMILES:   O=C(Nc1ccc(cc1)C=1NCCN=1)N1CCN(CC1)C(=O)Nc1ccc(cc1)C=1NCCN=1
InChI:   InChI=1/C24H28N8O2/c33-23(29-19-5-1-17(2-6-19)21-25-9-10-26-21)31-13-15-32(16-14-31)24(34)30-20-7-3-18(4-8-20)22-27-11-12-28-22/h1-8H,9-16H2,(H,25,26)(H,27,28)(H,29,33)(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.542 g/mol  logS: -3.98218  SlogP: 1.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100588  Sterimol/B1: 2.43192  Sterimol/B2: 2.93507  Sterimol/B3: 3.74051
  Sterimol/B4: 5.84572  Sterimol/L: 26.2166 
 
 Surface and Volume Properties
  Accessible surface: 779.28  Positive charged surface: 594.682  Negative charged surface: 184.598  Volume: 433.875
  Hydrophobic surface: 598.72  Hydrophilic surface: 180.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.