MMsINC Database Search


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MMsINC code: MMs01395566

Type: Neutral
Formula: C₁₇H₂₂Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)C1N(CCC1)C(OC(C)(C)C)=O

InChI:

InChI=1/C17H22Cl2N2O3/c1-17(2,3)24-16(23)21-8-4-5-14(21)15(22)20-10-11-6-7-12(18)9-13(11)19/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8535 kcal/mol

Physical Properties
Molecular Weight: 373.28 g/mol	logS: -4.677	SlogP: 4.2755	Reactive groups: 0

Topological Properties
Globularity: 0.0600575	Sterimol/B1: 2.16551	Sterimol/B2: 2.94974	Sterimol/B3: 4.96906
Sterimol/B4: 7.72939	Sterimol/L: 18.0236

Surface and Volume Properties
Accessible surface: 628.916	Positive charged surface: 359.864	Negative charged surface: 269.051	Volume: 339.25
Hydrophobic surface: 527.531	Hydrophilic surface: 101.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.