MMsINC Database Search


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MMsINC code: MMs00065667

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C17H18ClN3O3/c1-10-14(15(20-24-10)12-4-2-3-5-13(12)18)17(23)21-8-6-11(7-9-21)16(19)22/h2-5,11H,6-9H2,1H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1113 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -4.10165	SlogP: 2.64092	Reactive groups: 0

Topological Properties
Globularity: 0.204026	Sterimol/B1: 2.54512	Sterimol/B2: 4.1204	Sterimol/B3: 5.18599
Sterimol/B4: 8.24215	Sterimol/L: 14.0161

Surface and Volume Properties
Accessible surface: 551.257	Positive charged surface: 299.417	Negative charged surface: 251.841	Volume: 312.125
Hydrophobic surface: 411.546	Hydrophilic surface: 139.711

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.