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FDA-ZINC00000456

 MMsINC code: MMs01724774
Type: Ionized
Formula: C15H23N2O+
SMILES:   O=C(Nc1c(cccc1C)C)C1[NH+](CCCC1)C
InChI:   InChI=1/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.362 g/mol  logS: -2.53556  SlogP: 1.30914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141231  Sterimol/B1: 2.37455  Sterimol/B2: 3.95643  Sterimol/B3: 4.36062
  Sterimol/B4: 7.12128  Sterimol/L: 14.4181 
 
 Surface and Volume Properties
  Accessible surface: 498.374  Positive charged surface: 369.048  Negative charged surface: 129.327  Volume: 268.375
  Hydrophobic surface: 449.024  Hydrophilic surface: 49.35
 
 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:


MMs01724773
FDA-ZINC00000456