MMsINC Database Search


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MMsINC code: MMs02983085

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₃

SMILES:

Clc1cc(cc(Cl)c1OC)-c1noc(C)c1C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C20H22Cl2N2O3/c1-12-17(20(25)23-9-8-13-6-4-3-5-7-13)18(24-27-12)14-10-15(21)19(26-2)16(22)11-14/h6,10-11H,3-5,7-9H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7724 kcal/mol

Physical Properties
Molecular Weight: 409.313 g/mol	logS: -6.37224	SlogP: 5.58572	Reactive groups: 0

Topological Properties
Globularity: 0.0386401	Sterimol/B1: 2.42975	Sterimol/B2: 2.93978	Sterimol/B3: 3.7242
Sterimol/B4: 11.6038	Sterimol/L: 17.1458

Surface and Volume Properties
Accessible surface: 658.656	Positive charged surface: 372.182	Negative charged surface: 286.475	Volume: 372.375
Hydrophobic surface: 574.588	Hydrophilic surface: 84.068

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.