MMsINC Database Search


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MMsINC code: MMs02664275

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1N)C(=O)Nc1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1156 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -4.18763	SlogP: 3.5732	Reactive groups: 0

Topological Properties
Globularity: 0.013742	Sterimol/B1: 2.65808	Sterimol/B2: 2.75035	Sterimol/B3: 3.42338
Sterimol/B4: 5.08314	Sterimol/L: 18.2976

Surface and Volume Properties
Accessible surface: 536.212	Positive charged surface: 302.319	Negative charged surface: 233.893	Volume: 269.25
Hydrophobic surface: 411.372	Hydrophilic surface: 124.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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.