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CHEMDIV-ZINC02714731

 MMsINC code: MMs00885394
Type: Neutral
Formula: C26H28N4
SMILES:   n1cnc2n(cc(c2c1N1CC(CC(C1)C)C)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C26H28N4/c1-18-9-11-22(12-10-18)30-16-23(21-7-5-4-6-8-21)24-25(27-17-28-26(24)30)29-14-19(2)13-20(3)15-29/h4-12,16-17,19-20H,13-15H2,1-3H3/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -7.82923  SlogP: 5.87822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105115  Sterimol/B1: 4.74001  Sterimol/B2: 4.92701  Sterimol/B3: 5.22967
  Sterimol/B4: 6.75993  Sterimol/L: 17.6086 
 
 Surface and Volume Properties
  Accessible surface: 679.872  Positive charged surface: 454.468  Negative charged surface: 222.139  Volume: 412.25
  Hydrophobic surface: 577.812  Hydrophilic surface: 102.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.