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NCID-ZINC04428370

 MMsINC code: MMs02386755
Type: Neutral
Formula: C30H36N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)CCCCCCCCC(=O)Nc1cc2c(nc(cc2N)C)cc1
InChI:   InChI=1/C30H36N6O2/c1-19-15-25(31)23-17-21(11-13-27(23)33-19)35-29(37)9-7-5-3-4-6-8-10-30(38)36-22-12-14-28-24(18-22)26(32)16-20(2)34-28/h11-18H,3-10H2,1-2H3,(H2,31,33)(H2,32,34)(H,35,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.658 g/mol  logS: -7.05728  SlogP: 6.26224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00642015  Sterimol/B1: 2.24644  Sterimol/B2: 3.03385  Sterimol/B3: 4.18356
  Sterimol/B4: 6.01301  Sterimol/L: 32.3453 
 
 Surface and Volume Properties
  Accessible surface: 946.632  Positive charged surface: 660.14  Negative charged surface: 274.282  Volume: 511.5
  Hydrophobic surface: 720.693  Hydrophilic surface: 225.939
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.