MMsINC Database Search


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MMsINC code: MMs01893274

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1ccc(N2CCN(CC2)CC(=O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H20ClN3O/c21-15-5-7-16(8-6-15)24-11-9-23(10-12-24)14-20(25)18-13-22-19-4-2-1-3-17(18)19/h1-8,13,22H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.526 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -4.48246	SlogP: 3.8262	Reactive groups: 0

Topological Properties
Globularity: 0.0341796	Sterimol/B1: 2.51637	Sterimol/B2: 2.68452	Sterimol/B3: 4.02874
Sterimol/B4: 6.55426	Sterimol/L: 19.963

Surface and Volume Properties
Accessible surface: 609.913	Positive charged surface: 347.824	Negative charged surface: 256.246	Volume: 336.625
Hydrophobic surface: 530.066	Hydrophilic surface: 79.847

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