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IBS-ZINC04026531

 MMsINC code: MMs01875004
Type: Ionized
Formula: C19H25N2O+
SMILES:   O(C)c1cc2c3CC[NH+]4C(C5C(CCCC5)C4)c3[nH]c2cc1
InChI:   InChI=1/C19H24N2O/c1-22-13-6-7-17-16(10-13)15-8-9-21-11-12-4-2-3-5-14(12)19(21)18(15)20-17/h6-7,10,12,14,19-20H,2-5,8-9,11H2,1H3/p+1/t12-,14+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.79333  SlogP: 2.57407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047752  Sterimol/B1: 2.78266  Sterimol/B2: 3.94079  Sterimol/B3: 4.3591
  Sterimol/B4: 5.85447  Sterimol/L: 16.606 
 
 Surface and Volume Properties
  Accessible surface: 539.359  Positive charged surface: 437.943  Negative charged surface: 95.9955  Volume: 307.25
  Hydrophobic surface: 496.442  Hydrophilic surface: 42.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01875003
IBS-ZINC04026531