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CHEMDIV-ZINC03661127

 MMsINC code: MMs00915825
Type: Ionized
Formula: C25H32N3O5+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1cc(OC)c(OC)cc
1
InChI:   InChI=1/C25H31N3O5/c1-27-23(17-8-9-20(31-2)21(16-17)32-3)22(18-6-4-5-7-19(18)25(27)30)24(29)26-10-11-28-12-14-33-15-13-28/h4-9,16,22-23H,10-15H2,1-3H3,(H,26,29)/p+1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.547 g/mol  logS: -3.68966  SlogP: 0.7411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109206  Sterimol/B1: 2.16005  Sterimol/B2: 6.16972  Sterimol/B3: 6.40986
  Sterimol/B4: 8.32724  Sterimol/L: 20.1179 
 
 Surface and Volume Properties
  Accessible surface: 756.863  Positive charged surface: 610.139  Negative charged surface: 146.724  Volume: 446.5
  Hydrophobic surface: 652.048  Hydrophilic surface: 104.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00915824
CHEMDIV-ZINC03661127