MMsINC Database Search


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MMsINC code: MMs02301822

Type: Neutral
Formula: C₁₉H₂₁Cl₂NO

SMILES:

Clc1ccc(cc1)C(N1CCCCC1)C(O)c1ccc(Cl)cc1

InChI:

InChI=1/C19H21Cl2NO/c20-16-8-4-14(5-9-16)18(22-12-2-1-3-13-22)19(23)15-6-10-17(21)11-7-15/h4-11,18-19,23H,1-3,12-13H2/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.419 kcal/mol

Physical Properties
Molecular Weight: 350.289 g/mol	logS: -5.04442	SlogP: 5.445	Reactive groups: 0

Topological Properties
Globularity: 0.178068	Sterimol/B1: 2.38675	Sterimol/B2: 2.80922	Sterimol/B3: 4.92079
Sterimol/B4: 7.35043	Sterimol/L: 16.674

Surface and Volume Properties
Accessible surface: 558.088	Positive charged surface: 289.481	Negative charged surface: 268.607	Volume: 326
Hydrophobic surface: 534.014	Hydrophilic surface: 24.074

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02301823
NCID-ZINC01665690