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PUBCHEM-ZINC06269915

 MMsINC code: MMs03650538
Type: Neutral
Formula: C20H22N4
SMILES:   n1ccccc1CC(N1CCNCC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C20H22N4/c1-2-7-19-17(6-1)18(8-10-23-19)20(24-13-11-21-12-14-24)15-16-5-3-4-9-22-16/h1-10,20-21H,11-15H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -2.4848  SlogP: 2.91427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116967  Sterimol/B1: 2.80441  Sterimol/B2: 4.13244  Sterimol/B3: 4.24021
  Sterimol/B4: 7.74239  Sterimol/L: 13.7863 
 
 Surface and Volume Properties
  Accessible surface: 549.082  Positive charged surface: 399.357  Negative charged surface: 146  Volume: 319.75
  Hydrophobic surface: 495.771  Hydrophilic surface: 53.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03650539
PUBCHEM-ZINC06269915