MMsINC Database Search


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MMsINC code: MMs03148308

Type: Ionized
Formula: C₂₀H₁₉ClN+

SMILES:

Clc1ccc(cc1)C[NH2+]C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18ClN/c21-19-13-11-16(12-14-19)15-22-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,22H,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5785 kcal/mol

Physical Properties
Molecular Weight: 308.832 g/mol	logS: -5.37108	SlogP: 4.5549	Reactive groups: 0

Topological Properties
Globularity: 0.17221	Sterimol/B1: 2.27241	Sterimol/B2: 3.41674	Sterimol/B3: 4.33839
Sterimol/B4: 9.61935	Sterimol/L: 15.2364

Surface and Volume Properties
Accessible surface: 581.355	Positive charged surface: 300.121	Negative charged surface: 281.234	Volume: 318.5
Hydrophobic surface: 565.92	Hydrophilic surface: 15.435

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

MMs03148307
PUBCHEM-ZINC04657414