MMsINC Database Search


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MMsINC code: MMs00592530

Type: Neutral
Formula: C₁₈H₂₀ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2ccc(N3CCCCC3)cc2)ccc1

InChI:

InChI=1/C18H20ClN3O/c19-14-5-4-6-16(13-14)21-18(23)20-15-7-9-17(10-8-15)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12H2,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.901 kcal/mol

Physical Properties
Molecular Weight: 329.831 g/mol	logS: -4.6679	SlogP: 4.9743	Reactive groups: 0

Topological Properties
Globularity: 0.0255662	Sterimol/B1: 2.33695	Sterimol/B2: 4.37307	Sterimol/B3: 4.85984
Sterimol/B4: 4.96442	Sterimol/L: 18.2918

Surface and Volume Properties
Accessible surface: 584.68	Positive charged surface: 356.364	Negative charged surface: 228.316	Volume: 312.5
Hydrophobic surface: 512.58	Hydrophilic surface: 72.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.