MMsINC Database Search


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MMsINC code: MMs01685123

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C18H19Cl2NO/c1-2-16(13-6-4-3-5-7-13)18(22)21-11-10-14-8-9-15(19)12-17(14)20/h3-9,12,16H,2,10-11H2,1H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7983 kcal/mol

Physical Properties
Molecular Weight: 336.262 g/mol	logS: -5.60742	SlogP: 4.84587	Reactive groups: 0

Topological Properties
Globularity: 0.0801655	Sterimol/B1: 2.38749	Sterimol/B2: 3.97798	Sterimol/B3: 4.59005
Sterimol/B4: 6.88878	Sterimol/L: 17.6677

Surface and Volume Properties
Accessible surface: 589.801	Positive charged surface: 295.507	Negative charged surface: 294.294	Volume: 318.125
Hydrophobic surface: 536.128	Hydrophilic surface: 53.673

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

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.