MMsINC Database Search


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MMsINC code: MMs02901861

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

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

InChI:

InChI=1/C14H13ClN2O/c1-10-5-7-12(8-6-10)16-14(18)17-13-4-2-3-11(15)9-13/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5328 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -4.46026	SlogP: 4.29242	Reactive groups: 0

Topological Properties
Globularity: 0.0417767	Sterimol/B1: 2.87228	Sterimol/B2: 3.19599	Sterimol/B3: 3.26889
Sterimol/B4: 4.79234	Sterimol/L: 16.406

Surface and Volume Properties
Accessible surface: 488.692	Positive charged surface: 255.108	Negative charged surface: 233.584	Volume: 242.75
Hydrophobic surface: 429.685	Hydrophilic surface: 59.007

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.