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MMsINC code: MMs00976888

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1cc2c(N(CC(=O)NC(CC)C)C(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C21H22ClN3O2/c1-3-14(2)24-19(26)13-25-18-10-9-16(22)11-17(18)21(23-12-20(25)27)15-7-5-4-6-8-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.716 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -5.56045	SlogP: 3.4387	Reactive groups: 0

Topological Properties
Globularity: 0.077185	Sterimol/B1: 2.76349	Sterimol/B2: 4.06703	Sterimol/B3: 5.28184
Sterimol/B4: 7.0161	Sterimol/L: 17.3017

Surface and Volume Properties
Accessible surface: 644.447	Positive charged surface: 368.634	Negative charged surface: 275.812	Volume: 362
Hydrophobic surface: 529.418	Hydrophilic surface: 115.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.