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PUBCHEM-ZINC06616397

 MMsINC code: MMs03821648
Type: Neutral
Formula: C21H21N3O2
SMILES:   O1c2cc(ccc2OC1)C(N1CCNCC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C21H21N3O2/c1-2-4-18-16(3-1)17(7-8-23-18)21(24-11-9-22-10-12-24)15-5-6-19-20(13-15)26-14-25-19/h1-8,13,21-22H,9-12,14H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.48365  SlogP: 3.0536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230803  Sterimol/B1: 2.36048  Sterimol/B2: 3.80172  Sterimol/B3: 6.09018
  Sterimol/B4: 9.06806  Sterimol/L: 13.4162 
 
 Surface and Volume Properties
  Accessible surface: 574.496  Positive charged surface: 422.817  Negative charged surface: 147.522  Volume: 335.75
  Hydrophobic surface: 465.063  Hydrophilic surface: 109.433
 
 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


MMs03821649
PUBCHEM-ZINC06616397