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PUBCHEM-ZINC06614063

 MMsINC code: MMs03819185
Type: Neutral
Formula: C20H22N4
SMILES:   n1cc(ccc1C(N1CCNCC1)c1nc2c(cc1)cccc2)C
InChI:   InChI=1/C20H22N4/c1-15-6-8-18(22-14-15)20(24-12-10-21-11-13-24)19-9-7-16-4-2-3-5-17(16)23-19/h2-9,14,20-21H,10-13H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -2.73672  SlogP: 3.02832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196544  Sterimol/B1: 2.3424  Sterimol/B2: 2.98734  Sterimol/B3: 5.31202
  Sterimol/B4: 9.75399  Sterimol/L: 14.4207 
 
 Surface and Volume Properties
  Accessible surface: 577.607  Positive charged surface: 407.416  Negative charged surface: 165.067  Volume: 324.125
  Hydrophobic surface: 535.615  Hydrophilic surface: 41.992
 
 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


MMs03819186
PUBCHEM-ZINC06614063