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PUBCHEM-ZINC05957569

 MMsINC code: MMs03460378
Type: Neutral
Formula: C20H23N3O
SMILES:   O=C(NCCCCN(C)C)c1c2nc3c(cc2ccc1)cccc3
InChI:   InChI=1/C20H23N3O/c1-23(2)13-6-5-12-21-20(24)17-10-7-9-16-14-15-8-3-4-11-18(15)22-19(16)17/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -4.26766  SlogP: 3.4596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125013  Sterimol/B1: 2.41987  Sterimol/B2: 3.78536  Sterimol/B3: 5.54491
  Sterimol/B4: 5.85618  Sterimol/L: 20.0445 
 
 Surface and Volume Properties
  Accessible surface: 625.066  Positive charged surface: 439.398  Negative charged surface: 173.737  Volume: 333
  Hydrophobic surface: 564.174  Hydrophilic surface: 60.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03460379
PUBCHEM-ZINC05957569