MMsINC Database Search


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MMsINC code: MMs01370722

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ccc(NCC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C15H15ClN2O/c1-11-2-6-14(7-3-11)18-15(19)10-17-13-8-4-12(16)5-9-13/h2-9,17H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2669 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -4.38598	SlogP: 3.69902	Reactive groups: 0

Topological Properties
Globularity: 0.0129032	Sterimol/B1: 2.50578	Sterimol/B2: 2.64334	Sterimol/B3: 3.16901
Sterimol/B4: 4.64382	Sterimol/L: 18.6155

Surface and Volume Properties
Accessible surface: 527.685	Positive charged surface: 281.897	Negative charged surface: 245.788	Volume: 263.25
Hydrophobic surface: 464.23	Hydrophilic surface: 63.455

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.