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PUBCHEM-ZINC06616569

 MMsINC code: MMs03821839
Type: Neutral
Formula: C20H21N3
SMILES:   n1ccccc1C(N1CCNCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H21N3/c1-2-6-17-15-18(9-8-16(17)5-1)20(19-7-3-4-10-22-19)23-13-11-21-12-14-23/h1-10,15,20-21H,11-14H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.409 g/mol  logS: -3.71267  SlogP: 3.3249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157778  Sterimol/B1: 3.6699  Sterimol/B2: 4.28262  Sterimol/B3: 5.06126
  Sterimol/B4: 7.0256  Sterimol/L: 14.4991 
 
 Surface and Volume Properties
  Accessible surface: 559.397  Positive charged surface: 384.189  Negative charged surface: 164.639  Volume: 314
  Hydrophobic surface: 525.594  Hydrophilic surface: 33.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03821840
PUBCHEM-ZINC06616569