MMsINC Database Search


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MMsINC code: MMs01654431

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1cc2nccc(N(CC(=O)Nc3c(cccc3C)C)C)c2cc1

InChI:

InChI=1/C20H20ClN3O/c1-13-5-4-6-14(2)20(13)23-19(25)12-24(3)18-9-10-22-17-11-15(21)7-8-16(17)18/h4-11H,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.703 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -4.95249	SlogP: 4.57994	Reactive groups: 0

Topological Properties
Globularity: 0.0513703	Sterimol/B1: 2.68189	Sterimol/B2: 2.69585	Sterimol/B3: 4.5426
Sterimol/B4: 7.49786	Sterimol/L: 17.2491

Surface and Volume Properties
Accessible surface: 601.602	Positive charged surface: 358.882	Negative charged surface: 238.746	Volume: 340.375
Hydrophobic surface: 558.71	Hydrophilic surface: 42.892

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: no related molecules available.