MMsINC Database Search


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MMsINC code: MMs03200735

Type: Neutral
Formula: C₁₉H₂₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C19H21Cl2NO2/c1-13(8-9-15-6-4-3-5-7-15)22-19(23)14(2)24-18-11-10-16(20)12-17(18)21/h3-7,10-14H,8-9H2,1-2H3,(H,22,23)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8006 kcal/mol

Physical Properties
Molecular Weight: 366.288 g/mol	logS: -5.76197	SlogP: 4.89817	Reactive groups: 0

Topological Properties
Globularity: 0.051581	Sterimol/B1: 2.23054	Sterimol/B2: 2.47419	Sterimol/B3: 5.46744
Sterimol/B4: 7.58601	Sterimol/L: 19.5464

Surface and Volume Properties
Accessible surface: 641.71	Positive charged surface: 311.191	Negative charged surface: 330.519	Volume: 346.5
Hydrophobic surface: 567.281	Hydrophilic surface: 74.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.