MMsINC Database Search


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MMsINC code: MMs02648204

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(C)c(OCC(=O)Nc2nc(cc(c2)C)C)cc1

InChI:

InChI=1/C16H17ClN2O2/c1-10-6-12(3)18-15(7-10)19-16(20)9-21-14-5-4-13(17)8-11(14)2/h4-8H,9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9393 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.16688	SlogP: 3.67776	Reactive groups: 0

Topological Properties
Globularity: 0.00901777	Sterimol/B1: 2.52936	Sterimol/B2: 2.66267	Sterimol/B3: 2.66982
Sterimol/B4: 6.52039	Sterimol/L: 18.319

Surface and Volume Properties
Accessible surface: 572.008	Positive charged surface: 328.825	Negative charged surface: 243.183	Volume: 289.25
Hydrophobic surface: 510.42	Hydrophilic surface: 61.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.