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IBS-ZINC00629215

 MMsINC code: MMs01755781
Type: Neutral
Formula: C26H30N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCCc1ccccc1)N1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C26H30N6O2/c1-28-23-22(24(33)29(2)26(28)34)32(15-9-12-20-10-5-3-6-11-20)25(27-23)31-18-16-30(17-19-31)21-13-7-4-8-14-21/h3-8,10-11,13-14H,9,12,15-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.566 g/mol  logS: -5.11921  SlogP: 3.75067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989347  Sterimol/B1: 2.33589  Sterimol/B2: 2.54604  Sterimol/B3: 5.25862
  Sterimol/B4: 13.2978  Sterimol/L: 18.4279 
 
 Surface and Volume Properties
  Accessible surface: 765.368  Positive charged surface: 547.205  Negative charged surface: 218.162  Volume: 447.5
  Hydrophobic surface: 664.589  Hydrophilic surface: 100.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.