MMsINC Database Search


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MMsINC code: MMs00609668

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H19ClN2O2/c1-17(2,3)12-4-7-14(8-5-12)22-11-16(21)20-15-9-6-13(18)10-19-15/h4-10H,11H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.271 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -5.23868	SlogP: 4.05	Reactive groups: 0

Topological Properties
Globularity: 0.021752	Sterimol/B1: 2.36699	Sterimol/B2: 3.68143	Sterimol/B3: 4.30968
Sterimol/B4: 4.88066	Sterimol/L: 19.6329

Surface and Volume Properties
Accessible surface: 583.526	Positive charged surface: 341.487	Negative charged surface: 242.039	Volume: 306.375
Hydrophobic surface: 461.173	Hydrophilic surface: 122.353

Pharmacophoric Properties
Hydrogen bond donors: 1	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.