MMsINC Database Search


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MMsINC code: MMs00851197

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C18H15ClN2O2/c1-2-12-6-3-4-9-15(12)20-18(22)16-11-17(23-21-16)13-7-5-8-14(19)10-13/h3-11H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1688 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.9593	SlogP: 4.80967	Reactive groups: 0

Topological Properties
Globularity: 0.0150152	Sterimol/B1: 2.24046	Sterimol/B2: 2.51822	Sterimol/B3: 3.45194
Sterimol/B4: 7.48395	Sterimol/L: 17.6294

Surface and Volume Properties
Accessible surface: 575.297	Positive charged surface: 274.457	Negative charged surface: 300.84	Volume: 302.125
Hydrophobic surface: 491.184	Hydrophilic surface: 84.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.