MMsINC Database Search


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MMsINC code: MMs00666687

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1cc(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)ccc1C

InChI:

InChI=1/C19H17ClN2O3/c1-12-8-9-13(11-16(12)20)21-17(23)7-4-10-22-18(24)14-5-2-3-6-15(14)19(22)25/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1001 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.90961	SlogP: 3.66332	Reactive groups: 0

Topological Properties
Globularity: 0.0434352	Sterimol/B1: 2.51613	Sterimol/B2: 3.80271	Sterimol/B3: 4.41398
Sterimol/B4: 5.96693	Sterimol/L: 19.1236

Surface and Volume Properties
Accessible surface: 618.132	Positive charged surface: 336.155	Negative charged surface: 281.977	Volume: 324.625
Hydrophobic surface: 498.293	Hydrophilic surface: 119.839

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.