MMsINC Database Search


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MMsINC code: MMs00904446

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H21ClN2O2/c1-14(15-7-3-2-4-8-15)22-20(25)18-11-12-19(24)23(18)13-16-9-5-6-10-17(16)21/h2-10,14,18H,11-13H2,1H3,(H,22,25)/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6803 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.65952	SlogP: 4.0703	Reactive groups: 0

Topological Properties
Globularity: 0.125372	Sterimol/B1: 2.50097	Sterimol/B2: 3.27456	Sterimol/B3: 5.30073
Sterimol/B4: 8.17678	Sterimol/L: 14.9366

Surface and Volume Properties
Accessible surface: 603.462	Positive charged surface: 337.054	Negative charged surface: 266.408	Volume: 341.875
Hydrophobic surface: 533.188	Hydrophilic surface: 70.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.