MMsINC Database Search


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MMsINC code: MMs02176192

Type: Ionized
Formula: C₁₀H₁₄NO+

SMILES:

Oc1cc2CC[NH+](Cc2cc1)C

InChI:

InChI=1/C10H13NO/c1-11-5-4-8-6-10(12)3-2-9(8)7-11/h2-3,6,12H,4-5,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4483 kcal/mol

Physical Properties
Molecular Weight: 164.228 g/mol	logS: -1.05386	SlogP: 0.22937	Reactive groups: 0

Topological Properties
Globularity: 0.0539322	Sterimol/B1: 2.51617	Sterimol/B2: 3.06388	Sterimol/B3: 3.51454
Sterimol/B4: 4.70573	Sterimol/L: 11.87

Surface and Volume Properties
Accessible surface: 366.379	Positive charged surface: 283.01	Negative charged surface: 83.3684	Volume: 175.625
Hydrophobic surface: 273.883	Hydrophilic surface: 92.496

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:

MMs02176191
MDPI-ZINC02002143