MMsINC Database Search


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MMsINC code: MMs00804306

Type: Ionized
Formula: C₁₆H₂₀ClN₂O₂+

SMILES:

Clc1cc(cc(OCC)c1OC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C16H19ClN2O2/c1-3-21-15-8-13(7-14(17)16(15)20-2)11-19-10-12-5-4-6-18-9-12/h4-9,19H,3,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8906 kcal/mol

Physical Properties
Molecular Weight: 307.801 g/mol	logS: -2.77301	SlogP: 2.9387	Reactive groups: 0

Topological Properties
Globularity: 0.0763407	Sterimol/B1: 2.51542	Sterimol/B2: 3.39293	Sterimol/B3: 4.11162
Sterimol/B4: 9.10926	Sterimol/L: 15.7832

Surface and Volume Properties
Accessible surface: 585.293	Positive charged surface: 415.961	Negative charged surface: 169.332	Volume: 300.125
Hydrophobic surface: 504.764	Hydrophilic surface: 80.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00804305
CHEMBRIDGE-ZINC04858279