MMsINC Database Search


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MMsINC code: MMs02215420

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C14H13ClN2O/c1-10-9-11(15)7-8-13(10)17-14(18)16-12-5-3-2-4-6-12/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)=57.5711 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -4.14681	SlogP: 4.29242	Reactive groups: 0

Topological Properties
Globularity: 0.0443885	Sterimol/B1: 2.10598	Sterimol/B2: 2.62483	Sterimol/B3: 3.51799
Sterimol/B4: 6.61697	Sterimol/L: 15.4309

Surface and Volume Properties
Accessible surface: 481.567	Positive charged surface: 246.552	Negative charged surface: 235.016	Volume: 245.5
Hydrophobic surface: 433.75	Hydrophilic surface: 47.817

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.