MMsINC Database Search


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MMsINC code: MMs00946788

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

Oc1ccc(cc1C[NH+]1CCCCC1)C

InChI:

InChI=1/C13H19NO/c1-11-5-6-13(15)12(9-11)10-14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0695 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -2.09806	SlogP: 1.53582	Reactive groups: 0

Topological Properties
Globularity: 0.122226	Sterimol/B1: 2.4809	Sterimol/B2: 3.69817	Sterimol/B3: 4.13923
Sterimol/B4: 5.45972	Sterimol/L: 13.2345

Surface and Volume Properties
Accessible surface: 441.316	Positive charged surface: 338.928	Negative charged surface: 102.388	Volume: 227.625
Hydrophobic surface: 396.03	Hydrophilic surface: 45.286

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

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Parent related molecule:

MMs00946787
CHEMDIV-ZINC04748058