MMsINC Database Search


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MMsINC code: MMs01812633

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1ncccc1C(=O)Nc1cc(NC(=O)CCCC)ccc1

InChI:

InChI=1/C17H18ClN3O2/c1-2-3-9-15(22)20-12-6-4-7-13(11-12)21-17(23)14-8-5-10-19-16(14)18/h4-8,10-11H,2-3,9H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7512 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -4.58394	SlogP: 4.116	Reactive groups: 0

Topological Properties
Globularity: 0.0185157	Sterimol/B1: 2.57366	Sterimol/B2: 3.02837	Sterimol/B3: 3.32225
Sterimol/B4: 8.66517	Sterimol/L: 17.5015

Surface and Volume Properties
Accessible surface: 598.107	Positive charged surface: 367.644	Negative charged surface: 230.463	Volume: 309.25
Hydrophobic surface: 482.395	Hydrophilic surface: 115.712

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.