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NCID-ZINC01848340

 MMsINC code: MMs02371320
Type: Neutral
Formula: C29H34N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)CCCCCCCC(=O)Nc1cc2c(nc(cc2N)C)cc1
InChI:   InChI=1/C29H34N6O2/c1-18-14-24(30)22-16-20(10-12-26(22)32-18)34-28(36)8-6-4-3-5-7-9-29(37)35-21-11-13-27-23(17-21)25(31)15-19(2)33-27/h10-17H,3-9H2,1-2H3,(H2,30,32)(H2,31,33)(H,34,36)(H,35,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.631 g/mol  logS: -6.54206  SlogP: 5.87214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119075  Sterimol/B1: 2.50631  Sterimol/B2: 2.55391  Sterimol/B3: 4.10741
  Sterimol/B4: 6.35242  Sterimol/L: 30.4746 
 
 Surface and Volume Properties
  Accessible surface: 899.396  Positive charged surface: 625.615  Negative charged surface: 263.192  Volume: 493.5
  Hydrophobic surface: 675.049  Hydrophilic surface: 224.347
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.