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CHEMDIV-ZINC04658099

 MMsINC code: MMs00939760
Type: Neutral
Formula: C25H28N6
SMILES:   n1cnc2n(ncc2c1N1CC(N(CC1)c1ccc(cc1)C)C)-c1ccc(cc1C)C
InChI:   InChI=1/C25H28N6/c1-17-5-8-21(9-6-17)30-12-11-29(15-20(30)4)24-22-14-28-31(25(22)27-16-26-24)23-10-7-18(2)13-19(23)3/h5-10,13-14,16,20H,11-12,15H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.541 g/mol  logS: -6.59761  SlogP: 4.45586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286161  Sterimol/B1: 3.21867  Sterimol/B2: 3.29727  Sterimol/B3: 4.22027
  Sterimol/B4: 6.72331  Sterimol/L: 22.3294 
 
 Surface and Volume Properties
  Accessible surface: 708.133  Positive charged surface: 494.58  Negative charged surface: 210.4  Volume: 414.375
  Hydrophobic surface: 616.464  Hydrophilic surface: 91.669
 
 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.