MMsINC Database Search


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MMsINC code: MMs00333961

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccccc1N1CCN(CC1)C(=O)C

InChI:

InChI=1/C20H22ClN3O3/c1-14(25)23-9-11-24(12-10-23)18-6-4-3-5-17(18)22-20(26)15-7-8-19(27-2)16(21)13-15/h3-8,13H,9-12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.329 kcal/mol

Physical Properties
Molecular Weight: 387.867 g/mol	logS: -4.28973	SlogP: 3.2694	Reactive groups: 0

Topological Properties
Globularity: 0.0703333	Sterimol/B1: 2.13038	Sterimol/B2: 2.24457	Sterimol/B3: 4.89973
Sterimol/B4: 10.4589	Sterimol/L: 16.6055

Surface and Volume Properties
Accessible surface: 638.712	Positive charged surface: 397.736	Negative charged surface: 240.977	Volume: 359.5
Hydrophobic surface: 555.266	Hydrophilic surface: 83.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.