MMsINC Database Search


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MMsINC code: MMs00865852

Type: Neutral
Formula: C₁₈H₂₀ClN₂+

SMILES:

Clc1ccc(cc1)Cn1c2c([nH+]c1CC(C)C)cccc2

InChI:

InChI=1/C18H19ClN2/c1-13(2)11-18-20-16-5-3-4-6-17(16)21(18)12-14-7-9-15(19)10-8-14/h3-10,13H,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0426 kcal/mol

Physical Properties
Molecular Weight: 299.825 g/mol	logS: -5.40089	SlogP: 4.62197	Reactive groups: 0

Topological Properties
Globularity: 0.160754	Sterimol/B1: 2.27757	Sterimol/B2: 3.42123	Sterimol/B3: 3.88186
Sterimol/B4: 10.4678	Sterimol/L: 13.221

Surface and Volume Properties
Accessible surface: 548.568	Positive charged surface: 313.281	Negative charged surface: 235.287	Volume: 305
Hydrophobic surface: 476.046	Hydrophilic surface: 72.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00865853
CHEMDIV-ZINC01447018