MMsINC Database Search


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MMsINC code: MMs00774838

Type: Ionized
Formula: C₁₇H₂₁ClNO₂+

SMILES:

Clc1cc(cc(OC)c1OC)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C17H20ClNO2/c1-12(14-7-5-4-6-8-14)19-11-13-9-15(18)17(21-3)16(10-13)20-2/h4-10,12,19H,11H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1887 kcal/mol

Physical Properties
Molecular Weight: 306.813 g/mol	logS: -4.03115	SlogP: 3.5437	Reactive groups: 0

Topological Properties
Globularity: 0.10195	Sterimol/B1: 2.38164	Sterimol/B2: 2.80625	Sterimol/B3: 5.52569
Sterimol/B4: 7.46844	Sterimol/L: 15.9206

Surface and Volume Properties
Accessible surface: 583.328	Positive charged surface: 387.592	Negative charged surface: 195.736	Volume: 309.375
Hydrophobic surface: 534.087	Hydrophilic surface: 49.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00774837
CHEMBRIDGE-ZINC04657524