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CHEMDIV-ZINC04658103

 MMsINC code: MMs00939764
Type: Neutral
Formula: C25H28N6
SMILES:   n1cnc2n(ncc2c1N1CC(N(CC1)c1cc(ccc1)C)C)-c1ccc(cc1C)C
InChI:   InChI=1/C25H28N6/c1-17-6-5-7-21(13-17)30-11-10-29(15-20(30)4)24-22-14-28-31(25(22)27-16-26-24)23-9-8-18(2)12-19(23)3/h5-9,12-14,16,20H,10-11,15H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.706 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: 0.0433622  Sterimol/B1: 2.08765  Sterimol/B2: 2.93432  Sterimol/B3: 6.15755
  Sterimol/B4: 7.06484  Sterimol/L: 21.2592 
 
 Surface and Volume Properties
  Accessible surface: 716.387  Positive charged surface: 495.333  Negative charged surface: 216.756  Volume: 418.75
  Hydrophobic surface: 622.076  Hydrophilic surface: 94.311
 
 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.