MMsINC Database Search


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MMsINC code: MMs02165225

Type: Neutral
Formula: C₁₉H₂₁Cl₂NO

SMILES:

Clc1cc(Cl)ccc1CN1CCC(CC1)c1ccccc1OC

InChI:

InChI=1/C19H21Cl2NO/c1-23-19-5-3-2-4-17(19)14-8-10-22(11-9-14)13-15-6-7-16(20)12-18(15)21/h2-7,12,14H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3216 kcal/mol

Physical Properties
Molecular Weight: 350.289 g/mol	logS: -5.0316	SlogP: 5.648	Reactive groups: 0

Topological Properties
Globularity: 0.109986	Sterimol/B1: 2.56896	Sterimol/B2: 3.55649	Sterimol/B3: 5.13233
Sterimol/B4: 7.25578	Sterimol/L: 16.3585

Surface and Volume Properties
Accessible surface: 588.605	Positive charged surface: 352.315	Negative charged surface: 236.29	Volume: 331.25
Hydrophobic surface: 579.296	Hydrophilic surface: 9.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02165226
MAYBRIDGE-ZINC04321652