MMsINC Database Search


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MMsINC code: MMs01519671

Type: Neutral
Formula: C₁₇H₂₁Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1C1(NC(=O)N(CC(=O)NCCC(C)C)C1=O)C

InChI:

InChI=1/C17H21Cl2N3O3/c1-10(2)6-7-20-14(23)9-22-15(24)17(3,21-16(22)25)12-5-4-11(18)8-13(12)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,20,23)(H,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5171 kcal/mol

Physical Properties
Molecular Weight: 386.279 g/mol	logS: -5.33017	SlogP: 3.2342	Reactive groups: 0

Topological Properties
Globularity: 0.0729615	Sterimol/B1: 3.73214	Sterimol/B2: 4.75584	Sterimol/B3: 4.88667
Sterimol/B4: 6.71864	Sterimol/L: 16.2092

Surface and Volume Properties
Accessible surface: 626.822	Positive charged surface: 344.693	Negative charged surface: 282.13	Volume: 341.5
Hydrophobic surface: 447.633	Hydrophilic surface: 179.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.