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AURORAFEINCHEMIE-ZINC04844240

 MMsINC code: MMs00471447
Type: Neutral
Formula: C18H22N4
SMILES:   [nH]1c2c(ncnc2N2CC(CCC2)(C)C)c2cc(ccc12)C
InChI:   InChI=1/C18H22N4/c1-12-5-6-14-13(9-12)15-16(21-14)17(20-11-19-15)22-8-4-7-18(2,3)10-22/h5-6,9,11,21H,4,7-8,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -4.2634  SlogP: 4.04592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471491  Sterimol/B1: 3.5085  Sterimol/B2: 3.7932  Sterimol/B3: 4.46088
  Sterimol/B4: 5.51996  Sterimol/L: 16.5651 
 
 Surface and Volume Properties
  Accessible surface: 543.717  Positive charged surface: 377.094  Negative charged surface: 160.994  Volume: 299
  Hydrophobic surface: 428.768  Hydrophilic surface: 114.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.