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ENAMINE-ZINC03206153

 MMsINC code: MMs01306009
Type: Neutral
Formula: C21H27N2O3+
SMILES:   O1CC[NH+](CC1)C(C(NC(=O)c1ccc(OC)cc1)C)c1ccccc1
InChI:   InChI=1/C21H26N2O3/c1-16(22-21(24)18-8-10-19(25-2)11-9-18)20(17-6-4-3-5-7-17)23-12-14-26-15-13-23/h3-11,16,20H,12-15H2,1-2H3,(H,22,24)/p+1/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -3.84148  SlogP: 1.5654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120233  Sterimol/B1: 2.25402  Sterimol/B2: 3.53644  Sterimol/B3: 4.7881
  Sterimol/B4: 8.12104  Sterimol/L: 18.7039 
 
 Surface and Volume Properties
  Accessible surface: 628.732  Positive charged surface: 442.823  Negative charged surface: 185.909  Volume: 367.375
  Hydrophobic surface: 549.753  Hydrophilic surface: 78.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01306010
ENAMINE-ZINC03206153