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PUBCHEM-ZINC05823058

 MMsINC code: MMs03401394
Type: Neutral
Formula: C21H24N4O
SMILES:   Oc1c2ncccc2ccc1C(N1CCN(CC1)CC)c1ncccc1
InChI:   InChI=1/C21H24N4O/c1-2-24-12-14-25(15-13-24)20(18-7-3-4-10-22-18)17-9-8-16-6-5-11-23-19(16)21(17)26/h3-11,20,26H,2,12-15H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -2.51954  SlogP: 3.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112481  Sterimol/B1: 3.29691  Sterimol/B2: 3.7386  Sterimol/B3: 4.45644
  Sterimol/B4: 8.31255  Sterimol/L: 16.6449 
 
 Surface and Volume Properties
  Accessible surface: 609.252  Positive charged surface: 455.179  Negative charged surface: 149.356  Volume: 349
  Hydrophobic surface: 533.059  Hydrophilic surface: 76.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03401395
PUBCHEM-ZINC05823058