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MMsINC code: MMs00981232

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃

SMILES:

Clc1c2CCCc2nc2c1ccc(c2)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C20H22ClN3O3/c1-2-27-20(26)24-10-8-23(9-11-24)19(25)13-6-7-15-17(12-13)22-16-5-3-4-14(16)18(15)21/h6-7,12H,2-5,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1999 kcal/mol

Physical Properties
Molecular Weight: 387.867 g/mol	logS: -3.94089	SlogP: 3.29114	Reactive groups: 0

Topological Properties
Globularity: 0.0523258	Sterimol/B1: 2.11169	Sterimol/B2: 3.45093	Sterimol/B3: 4.27885
Sterimol/B4: 9.4566	Sterimol/L: 16.7704

Surface and Volume Properties
Accessible surface: 645.853	Positive charged surface: 433.277	Negative charged surface: 207.895	Volume: 356.125
Hydrophobic surface: 537.095	Hydrophilic surface: 108.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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.