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MMsINC code: MMs01185825

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1cc(ccc1)CC(=O)NCCc1nc2cc(ccc2n1CC)C(O)=O

InChI:

InChI=1/C20H20ClN3O3/c1-2-24-17-7-6-14(20(26)27)12-16(17)23-18(24)8-9-22-19(25)11-13-4-3-5-15(21)10-13/h3-7,10,12H,2,8-9,11H2,1H3,(H,22,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.792 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -4.59828	SlogP: 3.57554	Reactive groups: 0

Topological Properties
Globularity: 0.0569194	Sterimol/B1: 2.40804	Sterimol/B2: 3.84354	Sterimol/B3: 4.16386
Sterimol/B4: 8.95809	Sterimol/L: 19.7524

Surface and Volume Properties
Accessible surface: 670.289	Positive charged surface: 384.969	Negative charged surface: 285.32	Volume: 358.125
Hydrophobic surface: 482.916	Hydrophilic surface: 187.373

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01185826
COMGENEX-ZINC06690442