MMsINC Database Search


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MMsINC code: MMs02228916

Type: Ionized
Formula: C₁₃H₁₆NO+

SMILES:

Oc1c2c(ccc1C[NH+](C)C)cccc2

InChI:

InChI=1/C13H15NO/c1-14(2)9-11-8-7-10-5-3-4-6-12(10)13(11)15/h3-8,15H,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5168 kcal/mol

Physical Properties
Molecular Weight: 202.277 g/mol	logS: -2.74787	SlogP: 1.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0795188	Sterimol/B1: 1.969	Sterimol/B2: 3.99733	Sterimol/B3: 4.53695
Sterimol/B4: 4.76757	Sterimol/L: 13.1874

Surface and Volume Properties
Accessible surface: 425.766	Positive charged surface: 308.162	Negative charged surface: 108.544	Volume: 217.625
Hydrophobic surface: 350.075	Hydrophilic surface: 75.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02228915
NCID-ZINC01567979