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ENAMINE-ZINC02624956

 MMsINC code: MMs01258033
Type: Neutral
Formula: C23H32NO3+
SMILES:   OC1CCC([NH2+]CC(O)COC(c2ccccc2C)c2ccccc2)CC1
InChI:   InChI=1/C23H31NO3/c1-17-7-5-6-10-22(17)23(18-8-3-2-4-9-18)27-16-21(26)15-24-19-11-13-20(25)14-12-19/h2-10,19-21,23-26H,11-16H2,1H3/p+1/t19-,20-,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.513 g/mol  logS: -4.03629  SlogP: 2.42432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822867  Sterimol/B1: 2.24748  Sterimol/B2: 4.88123  Sterimol/B3: 6.17192
  Sterimol/B4: 6.5124  Sterimol/L: 19.0831 
 
 Surface and Volume Properties
  Accessible surface: 689.087  Positive charged surface: 483.336  Negative charged surface: 205.751  Volume: 391.125
  Hydrophobic surface: 598.162  Hydrophilic surface: 90.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01258034
ENAMINE-ZINC02624956