MMsINC Database Search


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MMsINC code: MMs00920060

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H15ClN2O2/c1-12(13-6-3-2-4-7-13)20-18(22)16-11-17(23-21-16)14-8-5-9-15(19)10-14/h2-12H,1H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3508 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.55486	SlogP: 4.5815	Reactive groups: 0

Topological Properties
Globularity: 0.0340051	Sterimol/B1: 2.28314	Sterimol/B2: 2.47212	Sterimol/B3: 4.95672
Sterimol/B4: 6.24113	Sterimol/L: 18.0967

Surface and Volume Properties
Accessible surface: 585.16	Positive charged surface: 269.674	Negative charged surface: 315.486	Volume: 305.375
Hydrophobic surface: 495.554	Hydrophilic surface: 89.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.