MMsINC Database Search


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MMsINC code: MMs00114486

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(OCC(=O)Nc2nc(cc(c2)C)C)ccc1

InChI:

InChI=1/C15H15ClN2O2/c1-10-6-11(2)17-14(7-10)18-15(19)9-20-13-5-3-4-12(16)8-13/h3-8H,9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3187 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -4.00641	SlogP: 3.36934	Reactive groups: 0

Topological Properties
Globularity: 0.00744957	Sterimol/B1: 2.52804	Sterimol/B2: 2.64461	Sterimol/B3: 3.03971
Sterimol/B4: 6.67155	Sterimol/L: 17.0901

Surface and Volume Properties
Accessible surface: 546.902	Positive charged surface: 303.858	Negative charged surface: 243.043	Volume: 272.25
Hydrophobic surface: 478.159	Hydrophilic surface: 68.743

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.