MMsINC Database Search


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MMsINC code: MMs01487139

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ncc(cc1)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C14H13ClN2O/c1-9-5-10(2)7-12(6-9)17-14(18)11-3-4-13(15)16-8-11/h3-8H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3959 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -4.09012	SlogP: 3.60414	Reactive groups: 0

Topological Properties
Globularity: 0.0250757	Sterimol/B1: 2.28024	Sterimol/B2: 2.33716	Sterimol/B3: 2.97699
Sterimol/B4: 6.88525	Sterimol/L: 15.7082

Surface and Volume Properties
Accessible surface: 486.966	Positive charged surface: 256.196	Negative charged surface: 230.77	Volume: 247
Hydrophobic surface: 427.282	Hydrophilic surface: 59.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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.