MMsINC Database Search


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MMsINC code: MMs01447717

Type: Neutral
Formula: C₁₆H₁₉Cl₂N₃O₄

SMILES:

Clc1cc(Cl)ccc1C(=O)NCC(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C16H19Cl2N3O4/c1-2-25-16(24)21-7-5-20(6-8-21)14(22)10-19-15(23)12-4-3-11(17)9-13(12)18/h3-4,9H,2,5-8,10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3551 kcal/mol

Physical Properties
Molecular Weight: 388.251 g/mol	logS: -3.68562	SlogP: 2.0239	Reactive groups: 0

Topological Properties
Globularity: 0.0164704	Sterimol/B1: 2.96126	Sterimol/B2: 3.09354	Sterimol/B3: 3.45625
Sterimol/B4: 6.38424	Sterimol/L: 21.3803

Surface and Volume Properties
Accessible surface: 642.908	Positive charged surface: 382.896	Negative charged surface: 260.012	Volume: 334
Hydrophobic surface: 517.341	Hydrophilic surface: 125.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.