MMsINC Database Search


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MMsINC code: MMs00710666

Type: Ionized
Formula: C₁₂H₂₀NO+

SMILES:

Oc1cc(ccc1)C[NH+](CCCC)C

InChI:

InChI=1/C12H19NO/c1-3-4-8-13(2)10-11-6-5-7-12(14)9-11/h5-7,9,14H,3-4,8,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5257 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.91419	SlogP: 1.4734	Reactive groups: 0

Topological Properties
Globularity: 0.0688948	Sterimol/B1: 2.70709	Sterimol/B2: 3.82262	Sterimol/B3: 3.92871
Sterimol/B4: 4.36044	Sterimol/L: 15.1405

Surface and Volume Properties
Accessible surface: 447.175	Positive charged surface: 336.919	Negative charged surface: 110.256	Volume: 221.875
Hydrophobic surface: 345.885	Hydrophilic surface: 101.29

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:

MMs00710665
CHEMBRIDGE-ZINC02489722