MMsINC Database Search


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MMsINC code: MMs00627061

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₂

SMILES:

Clc1cc(OC(C(=O)N2CCN(CC2)c2ncccc2)C)ccc1

InChI:

InChI=1/C18H20ClN3O2/c1-14(24-16-6-4-5-15(19)13-16)18(23)22-11-9-21(10-12-22)17-7-2-3-8-20-17/h2-8,13-14H,9-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.555 kcal/mol

Physical Properties
Molecular Weight: 345.83 g/mol	logS: -3.48705	SlogP: 2.8511	Reactive groups: 0

Topological Properties
Globularity: 0.0880106	Sterimol/B1: 1.98239	Sterimol/B2: 3.75463	Sterimol/B3: 5.92382
Sterimol/B4: 6.52383	Sterimol/L: 17.3488

Surface and Volume Properties
Accessible surface: 595.916	Positive charged surface: 360.404	Negative charged surface: 235.512	Volume: 321.625
Hydrophobic surface: 518.43	Hydrophilic surface: 77.486

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.