MMsINC Database Search


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MMsINC code: MMs00920050

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H15ClN2O2/c19-15-8-4-7-14(11-15)17-12-16(21-23-17)18(22)20-10-9-13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6309 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.28912	SlogP: 3.96747	Reactive groups: 0

Topological Properties
Globularity: 0.0257612	Sterimol/B1: 3.61711	Sterimol/B2: 3.61938	Sterimol/B3: 4.35114
Sterimol/B4: 4.36678	Sterimol/L: 20.1949

Surface and Volume Properties
Accessible surface: 598.761	Positive charged surface: 290.819	Negative charged surface: 307.942	Volume: 305.375
Hydrophobic surface: 515.851	Hydrophilic surface: 82.91

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.