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PUBCHEM-ZINC06044962

 MMsINC code: MMs03511424
Type: Neutral
Formula: C21H23N3
SMILES:   n1cccc(C)c1C(N1CCNCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H23N3/c1-16-6-5-11-23-20(16)21(24-14-12-22-13-15-24)19-10-4-8-17-7-2-3-9-18(17)19/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)=164.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.436 g/mol  logS: -3.87314  SlogP: 3.63332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239711  Sterimol/B1: 2.52437  Sterimol/B2: 5.68673  Sterimol/B3: 5.82294
  Sterimol/B4: 5.8425  Sterimol/L: 13.6051 
 
 Surface and Volume Properties
  Accessible surface: 546.859  Positive charged surface: 374.528  Negative charged surface: 161.562  Volume: 325
  Hydrophobic surface: 510.91  Hydrophilic surface: 35.949
 
 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


MMs03511425
PUBCHEM-ZINC06044962