MMsINC Database Search


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MMsINC code: MMs00883809

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₃

SMILES:

Clc1ccc(OCCCn2c3c(nc2-c2cc(OC)c(OC)cc2)cccc3)cc1

InChI:

InChI=1/C24H23ClN2O3/c1-28-22-13-8-17(16-23(22)29-2)24-26-20-6-3-4-7-21(20)27(24)14-5-15-30-19-11-9-18(25)10-12-19/h3-4,6-13,16H,5,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.426 kcal/mol

Physical Properties
Molecular Weight: 422.912 g/mol	logS: -7.26579	SlogP: 6.1094	Reactive groups: 0

Topological Properties
Globularity: 0.0484232	Sterimol/B1: 2.56379	Sterimol/B2: 3.63519	Sterimol/B3: 3.96121
Sterimol/B4: 13.1881	Sterimol/L: 19.0676

Surface and Volume Properties
Accessible surface: 724.565	Positive charged surface: 445.381	Negative charged surface: 279.184	Volume: 401
Hydrophobic surface: 680.029	Hydrophilic surface: 44.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.