MMsINC Database Search


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MMsINC code: MMs01210437

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₄

SMILES:

Clc1cc2N(CC(=O)NCCOC)C(=O)N(CCC)C(=O)c2cc1

InChI:

InChI=1/C16H20ClN3O4/c1-3-7-19-15(22)12-5-4-11(17)9-13(12)20(16(19)23)10-14(21)18-6-8-24-2/h4-5,9H,3,6-8,10H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1534 kcal/mol

Physical Properties
Molecular Weight: 353.806 g/mol	logS: -3.3044	SlogP: 1.8948	Reactive groups: 0

Topological Properties
Globularity: 0.0492914	Sterimol/B1: 2.38299	Sterimol/B2: 2.69647	Sterimol/B3: 3.64182
Sterimol/B4: 10.0264	Sterimol/L: 16.9168

Surface and Volume Properties
Accessible surface: 612.419	Positive charged surface: 402.938	Negative charged surface: 209.481	Volume: 320.75
Hydrophobic surface: 483.919	Hydrophilic surface: 128.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.