MMsINC Database Search


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MMsINC code: MMs00485731

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)COc1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C19H21ClN2O2/c20-16-8-11-18(21-12-16)22-19(23)13-24-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0997 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -6.16708	SlogP: 4.8002	Reactive groups: 0

Topological Properties
Globularity: 0.0258595	Sterimol/B1: 2.59889	Sterimol/B2: 3.61554	Sterimol/B3: 3.64543
Sterimol/B4: 5.96781	Sterimol/L: 21.4491

Surface and Volume Properties
Accessible surface: 615.956	Positive charged surface: 389.262	Negative charged surface: 226.694	Volume: 329.375
Hydrophobic surface: 545.47	Hydrophilic surface: 70.486

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.