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FDA-ZINC00403682

 MMsINC code: MMs01725148
Type: Ionized
Formula: C18H22NO+
SMILES:   OC(C1[NH2+]CCCC1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.38 g/mol  logS: -3.4205  SlogP: 2.3499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2275  Sterimol/B1: 2.43914  Sterimol/B2: 3.21378  Sterimol/B3: 4.23609
  Sterimol/B4: 9.50339  Sterimol/L: 11.8426 
 
 Surface and Volume Properties
  Accessible surface: 503.387  Positive charged surface: 343.436  Negative charged surface: 159.951  Volume: 287.25
  Hydrophobic surface: 459.143  Hydrophilic surface: 44.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01725147
FDA-ZINC00403682