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IBS-ZINC02102017

 MMsINC code: MMs01785237
Type: Ionized
Formula: C25H36N2O2+2
SMILES:   O1CCc2c(cccc2)C1C[NH2+]CCCCC[NH2+]CC1OCCc2c1cccc2
InChI:   InChI=1/C25H34N2O2/c1(6-14-26-18-24-22-10-4-2-8-20(22)12-16-28-24)7-15-27-19-25-23-11-5-3-9-21(23)13-17-29-25/h2-5,8-11,24-27H,1,6-7,12-19H2/p+2/t24-,25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.575 g/mol  logS: -3.86977  SlogP: 2.10244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258224  Sterimol/B1: 2.097  Sterimol/B2: 3.59835  Sterimol/B3: 4.82704
  Sterimol/B4: 5.02174  Sterimol/L: 24.5391 
 
 Surface and Volume Properties
  Accessible surface: 777.154  Positive charged surface: 607.085  Negative charged surface: 170.069  Volume: 425.875
  Hydrophobic surface: 719.256  Hydrophilic surface: 57.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs01785236
IBS-ZINC02102017