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PUBCHEM-ZINC06417422

 MMsINC code: MMs03718532
Type: Ionized
Formula: C26H37N2O3+
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(C[NH+]2CCN(CC2)c2ccc(OC)cc2)C1=O
InChI:   InChI=1/C26H36N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h6-9,21-22,24H,4-5,10-17H2,1-3H3/p+1/t21-,22+,24+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.593 g/mol  logS: -4.49952  SlogP: 2.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341686  Sterimol/B1: 1.99018  Sterimol/B2: 3.39704  Sterimol/B3: 4.26654
  Sterimol/B4: 7.3354  Sterimol/L: 23.1611 
 
 Surface and Volume Properties
  Accessible surface: 724.25  Positive charged surface: 562.415  Negative charged surface: 161.835  Volume: 438.25
  Hydrophobic surface: 621.112  Hydrophilic surface: 103.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03718531
PUBCHEM-ZINC06417422