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PUBCHEM-ZINC05700249

 MMsINC code: MMs03352906
Type: Ionized
Formula: C23H31N2O2+
SMILES:   O(C(=O)C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)C
InChI:   InChI=1/C23H30N2O2/c1-27-22(26)15-24-12-13-25-20-11-10-17(16-6-3-2-4-7-16)14-19(20)18-8-5-9-21(24)23(18)25/h10-11,14,16,21H,2-9,12-13,15H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -5.66117  SlogP: 3.49977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0459069  Sterimol/B1: 2.70568  Sterimol/B2: 2.93146  Sterimol/B3: 4.50815
  Sterimol/B4: 7.32581  Sterimol/L: 20.7092 
 
 Surface and Volume Properties
  Accessible surface: 657.865  Positive charged surface: 526.472  Negative charged surface: 125.932  Volume: 380.375
  Hydrophobic surface: 602.374  Hydrophilic surface: 55.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03352905
PUBCHEM-ZINC05700249