MMsINC Database Search


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MMsINC code: MMs00531842

Type: Neutral
Formula: C₁₄H₁₉ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C(=O)NCCC(C)C

InChI:

InChI=1/C14H19ClN2O2/c1-10(2)7-8-16-13(18)14(19)17-9-11-5-3-4-6-12(11)15/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1986 kcal/mol

Physical Properties
Molecular Weight: 282.771 g/mol	logS: -3.99729	SlogP: 2.3849	Reactive groups: 0

Topological Properties
Globularity: 0.0464598	Sterimol/B1: 3.1536	Sterimol/B2: 3.92045	Sterimol/B3: 4.17907
Sterimol/B4: 4.19712	Sterimol/L: 18.0837

Surface and Volume Properties
Accessible surface: 545.336	Positive charged surface: 323.443	Negative charged surface: 221.893	Volume: 273.375
Hydrophobic surface: 402.368	Hydrophilic surface: 142.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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.