MMsINC Database Search


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MMsINC code: MMs01479452

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C3(NC2=O)CCCCC3)c(cc1)C

InChI:

InChI=1/C17H20ClN3O3/c1-11-5-6-12(18)9-13(11)19-14(22)10-21-15(23)17(20-16(21)24)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5138 kcal/mol

Physical Properties
Molecular Weight: 349.818 g/mol	logS: -4.39682	SlogP: 2.84162	Reactive groups: 0

Topological Properties
Globularity: 0.0569943	Sterimol/B1: 2.24934	Sterimol/B2: 2.70189	Sterimol/B3: 5.22107
Sterimol/B4: 7.72044	Sterimol/L: 16.394

Surface and Volume Properties
Accessible surface: 576.546	Positive charged surface: 334.883	Negative charged surface: 241.663	Volume: 315.25
Hydrophobic surface: 463.545	Hydrophilic surface: 113.001

Pharmacophoric Properties
Hydrogen bond donors: 2	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.