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NCID-ZINC01672167

 MMsINC code: MMs02308255
Type: Ionized
Formula: C27H31N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1c2c(ccc1)cccc2)C(=O)c1ccccc1
InChI:   InChI=1/C27H30N2O3/c30-27(22-8-2-1-3-9-22)26(29-15-19-32-20-16-29)25(28-13-17-31-18-14-28)24-12-6-10-21-7-4-5-11-23(21)24/h1-12,25-26H,13-20H2/p+1/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.556 g/mol  logS: -5.68992  SlogP: 2.4752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326994  Sterimol/B1: 2.5077  Sterimol/B2: 3.95606  Sterimol/B3: 6.18215
  Sterimol/B4: 9.49323  Sterimol/L: 13.3954 
 
 Surface and Volume Properties
  Accessible surface: 656.18  Positive charged surface: 465.701  Negative charged surface: 186.668  Volume: 439.375
  Hydrophobic surface: 603.168  Hydrophilic surface: 53.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02308254
NCID-ZINC01672167