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PUBCHEM-ZINC06258192

 MMsINC code: MMs03643899
Type: Neutral
Formula: C20H21N3
SMILES:   n1ccc(cc1)C(N1CCNCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H21N3/c1-2-6-18-16(4-1)5-3-7-19(18)20(17-8-10-21-11-9-17)23-14-12-22-13-15-23/h1-11,20,22H,12-15H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.409 g/mol  logS: -3.55975  SlogP: 3.3249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233413  Sterimol/B1: 2.93602  Sterimol/B2: 4.53819  Sterimol/B3: 5.57718
  Sterimol/B4: 6.65682  Sterimol/L: 13.5806 
 
 Surface and Volume Properties
  Accessible surface: 531.755  Positive charged surface: 388.016  Negative charged surface: 134.763  Volume: 311.5
  Hydrophobic surface: 483.184  Hydrophilic surface: 48.571
 
 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


MMs03643900
PUBCHEM-ZINC06258192