MMsINC Database Search


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MMsINC code: MMs03029545

Type: Ionized
Formula: C₁₆H₁₉ClN+

SMILES:

Clc1ccc(cc1)C[NH2+]C(Cc1ccccc1)C

InChI:

InChI=1/C16H18ClN/c1-13(11-14-5-3-2-4-6-14)18-12-15-7-9-16(17)10-8-15/h2-10,13,18H,11-12H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.459 kcal/mol

Physical Properties
Molecular Weight: 260.788 g/mol	logS: -3.99186	SlogP: 3.30097	Reactive groups: 0

Topological Properties
Globularity: 0.14716	Sterimol/B1: 2.06793	Sterimol/B2: 3.39836	Sterimol/B3: 3.8654
Sterimol/B4: 8.70872	Sterimol/L: 13.2908

Surface and Volume Properties
Accessible surface: 516.444	Positive charged surface: 289.989	Negative charged surface: 226.454	Volume: 275.75
Hydrophobic surface: 484.146	Hydrophilic surface: 32.298

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

MMs03029544
PUBCHEM-ZINC03635479