MMsINC Database Search


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MMsINC code: MMs03843511

Type: Neutral
Formula: C₂₀H₁₉ClN₂O

SMILES:

Clc1ccccc1COc1ccc(cc1)CNCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.861 kcal/mol

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

Topological Properties
Globularity: 0.066612	Sterimol/B1: 2.94536	Sterimol/B2: 3.98105	Sterimol/B3: 4.84884
Sterimol/B4: 5.39969	Sterimol/L: 19.3797

Surface and Volume Properties
Accessible surface: 636.418	Positive charged surface: 367.113	Negative charged surface: 269.305	Volume: 333.875
Hydrophobic surface: 595.946	Hydrophilic surface: 40.472

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

MMs03843512
PUBCHEM-ZINC06704045