MMsINC Database Search


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MMsINC code: MMs00710872

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

Clc1ccccc1OCCCn1cc(c2c1cccc2)C(=O)C1CC1

InChI:

InChI=1/C21H20ClNO2/c22-18-7-2-4-9-20(18)25-13-5-12-23-14-17(21(24)15-10-11-15)16-6-1-3-8-19(16)23/h1-4,6-9,14-15H,5,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9826 kcal/mol

Physical Properties
Molecular Weight: 353.849 g/mol	logS: -4.96334	SlogP: 5.6229	Reactive groups: 0

Topological Properties
Globularity: 0.0569069	Sterimol/B1: 2.70329	Sterimol/B2: 4.00719	Sterimol/B3: 4.78047
Sterimol/B4: 9.28637	Sterimol/L: 18.1885

Surface and Volume Properties
Accessible surface: 642.451	Positive charged surface: 342.646	Negative charged surface: 293.962	Volume: 347.375
Hydrophobic surface: 563.486	Hydrophilic surface: 78.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.