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ANALYTICONDISCOVERY-ZINC04222606

 MMsINC code: MMs00031072
Type: Ionized
Formula: C25H41N2O3+
SMILES:   O1CC[NH+](CC1)CCOc1cc(c2c(CC(CC2)C(C(=O)NC(C)(C)C)C)c1C)C
InChI:   InChI=1/C25H40N2O3/c1-17-15-23(30-14-11-27-9-12-29-13-10-27)19(3)22-16-20(7-8-21(17)22)18(2)24(28)26-25(4,5)6/h15,18,20H,7-14,16H2,1-6H3,(H,26,28)/p+1/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.614 g/mol  logS: -4.90987  SlogP: 2.25298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050392  Sterimol/B1: 1.969  Sterimol/B2: 3.5052  Sterimol/B3: 4.036
  Sterimol/B4: 10.7875  Sterimol/L: 18.387 
 
 Surface and Volume Properties
  Accessible surface: 756.726  Positive charged surface: 591.093  Negative charged surface: 165.634  Volume: 448.375
  Hydrophobic surface: 636.966  Hydrophilic surface: 119.76
 
 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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Parent related molecule:


MMs00031071
ANALYTICONDISCOVERY-ZINC04222606