MMsINC Database Search


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MMsINC code: MMs02654426

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂

SMILES:

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

InChI:

InChI=1/C18H22ClN3O2/c1-12(2)10-16(23)22-9-3-4-14(11-22)18-20-17(21-24-18)13-5-7-15(19)8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0929 kcal/mol

Physical Properties
Molecular Weight: 347.846 g/mol	logS: -5.68614	SlogP: 4.1421	Reactive groups: 0

Topological Properties
Globularity: 0.0455444	Sterimol/B1: 2.38963	Sterimol/B2: 3.19511	Sterimol/B3: 3.56011
Sterimol/B4: 7.28517	Sterimol/L: 19.9058

Surface and Volume Properties
Accessible surface: 616.976	Positive charged surface: 367.304	Negative charged surface: 249.672	Volume: 327.25
Hydrophobic surface: 509.273	Hydrophilic surface: 107.703

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.