MMsINC Database Search


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MMsINC code: MMs02688339

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(OC(C(=O)Nc2ncccc2C)C)ccc1

InChI:

InChI=1/C15H15ClN2O2/c1-10-5-4-8-17-14(10)18-15(19)11(2)20-13-7-3-6-12(16)9-13/h3-9,11H,1-2H3,(H,17,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7979 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.70678	SlogP: 3.44942	Reactive groups: 0

Topological Properties
Globularity: 0.0410678	Sterimol/B1: 1.969	Sterimol/B2: 2.52913	Sterimol/B3: 4.3988
Sterimol/B4: 6.76576	Sterimol/L: 16.3999

Surface and Volume Properties
Accessible surface: 528.837	Positive charged surface: 288.772	Negative charged surface: 240.065	Volume: 271
Hydrophobic surface: 455.437	Hydrophilic surface: 73.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.