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PUBCHEM-ZINC06814365

 MMsINC code: MMs03864893
Type: Neutral
Formula: C21H23N3
SMILES:   n1c2c(ccc1C(N1CCNCC1)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C21H23N3/c1-16-6-8-18(9-7-16)21(24-14-12-22-13-15-24)20-11-10-17-4-2-3-5-19(17)23-20/h2-11,21-22H,12-15H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.436 g/mol  logS: -4.15539  SlogP: 3.63332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200777  Sterimol/B1: 2.46345  Sterimol/B2: 3.00278  Sterimol/B3: 5.22684
  Sterimol/B4: 9.73243  Sterimol/L: 14.6093 
 
 Surface and Volume Properties
  Accessible surface: 582.58  Positive charged surface: 394.538  Negative charged surface: 182.844  Volume: 329.375
  Hydrophobic surface: 545.768  Hydrophilic surface: 36.812
 
 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


MMs03864894
PUBCHEM-ZINC06814365