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IBS-ZINC00543459

 MMsINC code: MMs01751643
Type: Neutral
Formula: C21H26N4
SMILES:   [nH]1c2c(ncnc2N2CC3(CC(CC2C3)(C)C)C)c2c1cccc2C
InChI:   InChI=1/C21H26N4/c1-13-6-5-7-15-16(13)17-18(24-15)19(23-12-22-17)25-11-21(4)9-14(25)8-20(2,3)10-21/h5-7,12,14,24H,8-11H2,1-4H3/t14-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.51901  SlogP: 4.82452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151827  Sterimol/B1: 3.07933  Sterimol/B2: 3.93124  Sterimol/B3: 5.12516
  Sterimol/B4: 6.52711  Sterimol/L: 15.195 
 
 Surface and Volume Properties
  Accessible surface: 564.655  Positive charged surface: 397.294  Negative charged surface: 162.267  Volume: 340.25
  Hydrophobic surface: 454.126  Hydrophilic surface: 110.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.