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PUBCHEM-ZINC06176867

 MMsINC code: MMs03582549
Type: Neutral
Formula: C26H28N6O3
SMILES:   O1CCCC1Cn1nnnc1C(N1CCCc2c1cccc2)c1cc2c(nc1O)cc(OC)cc2
InChI:   InChI=1/C26H28N6O3/c1-34-19-11-10-18-14-21(26(33)27-22(18)15-19)24(31-12-4-7-17-6-2-3-9-23(17)31)25-28-29-30-32(25)16-20-8-5-13-35-20/h2-3,6,9-11,14-15,20,24H,4-5,7-8,12-13,16H2,1H3,(H,27,33)/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.549 g/mol  logS: -4.19339  SlogP: 4.01857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145906  Sterimol/B1: 3.7947  Sterimol/B2: 4.98988  Sterimol/B3: 5.19905
  Sterimol/B4: 7.75497  Sterimol/L: 19.0062 
 
 Surface and Volume Properties
  Accessible surface: 725.045  Positive charged surface: 468.416  Negative charged surface: 219.913  Volume: 439.5
  Hydrophobic surface: 617.006  Hydrophilic surface: 108.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.