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IFLAB-ZINC04272758

 MMsINC code: MMs02033214
Type: Neutral
Formula: C20H26N6
SMILES:   n1c(Nc2ccccc2C)c2c(nc1N1CC(CC(C1)C)C)n(nc2)C
InChI:   InChI=1/C20H26N6/c1-13-9-14(2)12-26(11-13)20-23-18(16-10-21-25(4)19(16)24-20)22-17-8-6-5-7-15(17)3/h5-8,10,13-14H,9,11-12H2,1-4H3,(H,22,23,24)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.47 g/mol  logS: -5.00786  SlogP: 4.25682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609028  Sterimol/B1: 2.41717  Sterimol/B2: 3.9143  Sterimol/B3: 5.51138
  Sterimol/B4: 8.40222  Sterimol/L: 14.4563 
 
 Surface and Volume Properties
  Accessible surface: 605.401  Positive charged surface: 452.34  Negative charged surface: 147.773  Volume: 354.5
  Hydrophobic surface: 517.237  Hydrophilic surface: 88.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.