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CHEMBRIDGE-ZINC03880729

 MMsINC code: MMs00756510
Type: Ionized
Formula: C25H31N2O2+
SMILES:   O(CC(O)C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O2/c1-17-6-9-20(10-7-17)29-16-19(28)15-26-12-13-27-23-11-8-18(2)14-22(23)21-4-3-5-24(26)25(21)27/h6-11,14,19,24,28H,3-5,12-13,15-16H2,1-2H3/p+1/t19-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.535 g/mol  logS: -4.89504  SlogP: 3.33581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067945  Sterimol/B1: 3.05007  Sterimol/B2: 4.28577  Sterimol/B3: 5.27146
  Sterimol/B4: 5.83212  Sterimol/L: 21.9565 
 
 Surface and Volume Properties
  Accessible surface: 705.095  Positive charged surface: 500.299  Negative charged surface: 199.2  Volume: 405.5
  Hydrophobic surface: 659.33  Hydrophilic surface: 45.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00756509
CHEMBRIDGE-ZINC03880729