MMsINC Database Search


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MMsINC code: MMs02156814

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCc1cc2CCOc2cc1

InChI:

InChI=1/C20H16Cl2N2O3/c1-11-17(19(24-27-11)18-14(21)3-2-4-15(18)22)20(25)23-10-12-5-6-16-13(9-12)7-8-26-16/h2-6,9H,7-8,10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5495 kcal/mol

Physical Properties
Molecular Weight: 403.265 g/mol	logS: -6.35666	SlogP: 5.08809	Reactive groups: 0

Topological Properties
Globularity: 0.119958	Sterimol/B1: 2.0433	Sterimol/B2: 4.42664	Sterimol/B3: 4.87679
Sterimol/B4: 10.2861	Sterimol/L: 14.3425

Surface and Volume Properties
Accessible surface: 630.768	Positive charged surface: 322.526	Negative charged surface: 308.242	Volume: 347.5
Hydrophobic surface: 569.418	Hydrophilic surface: 61.35

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: no related molecules available.