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NCID-ZINC01871230

 MMsINC code: MMs02376327
Type: Neutral
Formula: C31H38N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)C(CCCC)(CCCC)C(=O)Nc1cc2c(nc(cc2N)
C)cc1
InChI:   InChI=1/C31H38N6O2/c1-5-7-13-31(14-8-6-2,29(38)36-21-9-11-27-23(17-21)25(32)15-19(3)34-27)30(39)37-22-10-12-28-24(18-22)26(33)16-20(4)35-28/h9-12,15-18H,5-8,13-14H2,1-4H3,(H2,32,34)(H2,33,35)(H,36,38)(H,37,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.685 g/mol  logS: -8.2058  SlogP: 6.50824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119939  Sterimol/B1: 2.26639  Sterimol/B2: 2.82073  Sterimol/B3: 7.01113
  Sterimol/B4: 12.2587  Sterimol/L: 23.226 
 
 Surface and Volume Properties
  Accessible surface: 899.05  Positive charged surface: 595.183  Negative charged surface: 292.548  Volume: 526.125
  Hydrophobic surface: 675.563  Hydrophilic surface: 223.487
 
 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.