MMsINC Database Search


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MMsINC code: MMs03200733

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)=75.0353 kcal/mol

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

Topological Properties
Globularity: 0.0771256	Sterimol/B1: 2.04811	Sterimol/B2: 3.45683	Sterimol/B3: 4.76293
Sterimol/B4: 8.68371	Sterimol/L: 18.236

Surface and Volume Properties
Accessible surface: 642.848	Positive charged surface: 316.282	Negative charged surface: 326.567	Volume: 344.375
Hydrophobic surface: 572.862	Hydrophilic surface: 69.986

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.