MMsINC Database Search


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MMsINC code: MMs01976070

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1cc(NC(=O)Nc2ccc(cc2)CC)ccc1

InChI:

InChI=1/C15H15ClN2O/c1-2-11-6-8-13(9-7-11)17-15(19)18-14-5-3-4-12(16)10-14/h3-10H,2H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4652 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -4.97548	SlogP: 4.54637	Reactive groups: 0

Topological Properties
Globularity: 0.0451188	Sterimol/B1: 2.83345	Sterimol/B2: 3.3998	Sterimol/B3: 3.91335
Sterimol/B4: 4.32582	Sterimol/L: 17.6064

Surface and Volume Properties
Accessible surface: 521.612	Positive charged surface: 282.025	Negative charged surface: 239.588	Volume: 262.125
Hydrophobic surface: 438.607	Hydrophilic surface: 83.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.