MMsINC Database Search


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MMsINC code: MMs03843213

Type: Neutral
Formula: C₂₀H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)COc1cc(ccc1)CNCc1ncccc1

InChI:

InChI=1/C20H19ClN2O/c21-18-9-7-16(8-10-18)15-24-20-6-3-4-17(12-20)13-22-14-19-5-1-2-11-23-19/h1-12,22H,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2905 kcal/mol

Physical Properties
Molecular Weight: 338.838 g/mol	logS: -4.34063	SlogP: 5.403	Reactive groups: 0

Topological Properties
Globularity: 0.0625655	Sterimol/B1: 2.64232	Sterimol/B2: 3.43361	Sterimol/B3: 3.75721
Sterimol/B4: 8.09677	Sterimol/L: 18.7908

Surface and Volume Properties
Accessible surface: 649.805	Positive charged surface: 371.658	Negative charged surface: 278.147	Volume: 332.875
Hydrophobic surface: 602.288	Hydrophilic surface: 47.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03843214
PUBCHEM-ZINC06701615