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CHEMDIV-ZINC04141801

 MMsINC code: MMs00928890
Type: Ionized
Formula: C21H28NO+
SMILES:   OC(CC[NH+]1CCCCC1)(c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-18-10-12-20(13-11-18)21(23,19-8-4-2-5-9-19)14-17-22-15-6-3-7-16-22/h2,4-5,8-13,23H,3,6-7,14-17H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.461 g/mol  logS: -4.22714  SlogP: 3.00132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124172  Sterimol/B1: 2.57056  Sterimol/B2: 4.10202  Sterimol/B3: 4.25707
  Sterimol/B4: 9.15674  Sterimol/L: 16.1068 
 
 Surface and Volume Properties
  Accessible surface: 601.726  Positive charged surface: 430.644  Negative charged surface: 171.081  Volume: 343.25
  Hydrophobic surface: 557.166  Hydrophilic surface: 44.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00928889
CHEMDIV-ZINC04141801