MMsINC Database Search


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MMsINC code: MMs00835195

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(C)c(OC(C(=O)NCc2ccncc2)C)cc1

InChI:

InChI=1/C16H17ClN2O2/c1-11-9-14(17)3-4-15(11)21-12(2)16(20)19-10-13-5-7-18-8-6-13/h3-9,12H,10H2,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2564 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.33956	SlogP: 3.39352	Reactive groups: 0

Topological Properties
Globularity: 0.0701477	Sterimol/B1: 1.969	Sterimol/B2: 3.66388	Sterimol/B3: 4.09468
Sterimol/B4: 6.83965	Sterimol/L: 17.2094

Surface and Volume Properties
Accessible surface: 557.198	Positive charged surface: 334.969	Negative charged surface: 222.23	Volume: 289
Hydrophobic surface: 475.581	Hydrophilic surface: 81.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.