MMsINC Database Search


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MMsINC code: MMs00806355

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)N(C)C1CCCCC1

InChI:

InChI=1/C16H21ClN2O2/c1-19(14-5-3-2-4-6-14)15(20)11-18-16(21)12-7-9-13(17)10-8-12/h7-10,14H,2-6,11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6021 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -3.80302	SlogP: 2.8609	Reactive groups: 0

Topological Properties
Globularity: 0.0424146	Sterimol/B1: 1.98385	Sterimol/B2: 3.62371	Sterimol/B3: 3.62489
Sterimol/B4: 6.54876	Sterimol/L: 18.3682

Surface and Volume Properties
Accessible surface: 563.116	Positive charged surface: 344.397	Negative charged surface: 218.72	Volume: 298.875
Hydrophobic surface: 488.12	Hydrophilic surface: 74.996

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