MMsINC Database Search


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MMsINC code: MMs01122954

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)C(C)(C)C

InChI:

InChI=1/C18H22ClN3O2/c1-18(2,3)17(23)22-10-4-5-13(11-22)16-20-15(21-24-16)12-6-8-14(19)9-7-12/h6-9,13H,4-5,10-11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.853 kcal/mol

Physical Properties
Molecular Weight: 347.846 g/mol	logS: -5.05924	SlogP: 4.1421	Reactive groups: 0

Topological Properties
Globularity: 0.0603546	Sterimol/B1: 2.27393	Sterimol/B2: 2.94707	Sterimol/B3: 3.99046
Sterimol/B4: 6.50874	Sterimol/L: 18.9155

Surface and Volume Properties
Accessible surface: 593.815	Positive charged surface: 335.518	Negative charged surface: 258.297	Volume: 327.125
Hydrophobic surface: 475.136	Hydrophilic surface: 118.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.