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IBS-ZINC04301894

 MMsINC code: MMs01883429
Type: Ionized
Formula: C26H42N3O2+
SMILES:   OC12C(CCCC1)C([NH+](CC2)CC(=O)N1CCCCC1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C26H41N3O2/c1-3-27(4-2)22-13-11-21(12-14-22)25-23-10-6-7-15-26(23,31)16-19-29(25)20-24(30)28-17-8-5-9-18-28/h11-14,23,25,31H,3-10,15-20H2,1-2H3/p+1/t23-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.641 g/mol  logS: -4.12827  SlogP: 2.8918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128641  Sterimol/B1: 2.25362  Sterimol/B2: 2.43048  Sterimol/B3: 5.6505
  Sterimol/B4: 10.7657  Sterimol/L: 15.1351 
 
 Surface and Volume Properties
  Accessible surface: 693.474  Positive charged surface: 562.319  Negative charged surface: 131.155  Volume: 460.875
  Hydrophobic surface: 589.498  Hydrophilic surface: 103.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01883428
IBS-ZINC04301894