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CHEMDIV-ZINC04658102

 MMsINC code: MMs00939763
Type: Neutral
Formula: C24H26N6
SMILES:   n1cnc2n(ncc2c1N1CC(N(CC1)c1cc(ccc1)C)C)-c1cc(ccc1)C
InChI:   InChI=1/C24H26N6/c1-17-6-4-8-20(12-17)29-11-10-28(15-19(29)3)23-22-14-27-30(24(22)26-16-25-23)21-9-5-7-18(2)13-21/h4-9,12-14,16,19H,10-11,15H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.514 g/mol  logS: -6.43714  SlogP: 4.14744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036426  Sterimol/B1: 2.79532  Sterimol/B2: 3.04582  Sterimol/B3: 4.12911
  Sterimol/B4: 7.60232  Sterimol/L: 20.4614 
 
 Surface and Volume Properties
  Accessible surface: 690.381  Positive charged surface: 474.611  Negative charged surface: 210.953  Volume: 397.875
  Hydrophobic surface: 596.418  Hydrophilic surface: 93.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.