MMsINC Database Search


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MMsINC code: MMs00253471

Type: Neutral
Formula: C₁₈H₂₀ClN₃O

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1N1CCN(CC1)C

InChI:

InChI=1/C18H20ClN3O/c1-21-10-12-22(13-11-21)17-9-5-4-8-16(17)20-18(23)14-6-2-3-7-15(14)19/h2-9H,10-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.785 kcal/mol

Physical Properties
Molecular Weight: 329.831 g/mol	logS: -4.0633	SlogP: 3.3441	Reactive groups: 0

Topological Properties
Globularity: 0.087867	Sterimol/B1: 2.17122	Sterimol/B2: 3.47364	Sterimol/B3: 3.84658
Sterimol/B4: 9.83619	Sterimol/L: 14.2521

Surface and Volume Properties
Accessible surface: 566.318	Positive charged surface: 370.579	Negative charged surface: 195.739	Volume: 316.75
Hydrophobic surface: 532.222	Hydrophilic surface: 34.096

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

MMs00253472
ASINEX-ZINC01401280