MMsINC Database Search


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MMsINC code: MMs03542887

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CC(O)CC1

InChI:

InChI=1/C19H21ClN2O2/c20-15-8-6-14(7-9-15)13-22(17-10-11-18(23)12-17)19(24)21-16-4-2-1-3-5-16/h1-9,17-18,23H,10-13H2,(H,21,24)/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1724 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -4.376	SlogP: 4.5539	Reactive groups: 0

Topological Properties
Globularity: 0.141699	Sterimol/B1: 3.10213	Sterimol/B2: 3.91039	Sterimol/B3: 4.33155
Sterimol/B4: 8.38779	Sterimol/L: 15.2405

Surface and Volume Properties
Accessible surface: 579.977	Positive charged surface: 321.545	Negative charged surface: 258.431	Volume: 329.375
Hydrophobic surface: 508.362	Hydrophilic surface: 71.615

Pharmacophoric Properties
Hydrogen bond donors: 2	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.