MMsINC Database Search


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MMsINC code: MMs00832755

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1ccccc1-c1nc(OC(C)C)c2c(n1)cccc2

InChI:

InChI=1/C17H15ClN2O/c1-11(2)21-17-13-8-4-6-10-15(13)19-16(20-17)12-7-3-5-9-14(12)18/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8316 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -6.57043	SlogP: 4.7374	Reactive groups: 0

Topological Properties
Globularity: 0.0503947	Sterimol/B1: 2.50136	Sterimol/B2: 2.5022	Sterimol/B3: 4.19953
Sterimol/B4: 9.78284	Sterimol/L: 13.5054

Surface and Volume Properties
Accessible surface: 530.973	Positive charged surface: 286.952	Negative charged surface: 232.122	Volume: 283.625
Hydrophobic surface: 460.883	Hydrophilic surface: 70.09

Pharmacophoric Properties
Hydrogen bond donors: 0	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.