MMsINC Database Search


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MMsINC code: MMs02705074

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=N\NC(=O)COc1cc(ccc1C)C

InChI:

InChI=1/C17H17ClN2O2/c1-12-3-4-13(2)16(9-12)22-11-17(21)20-19-10-14-5-7-15(18)8-6-14/h3-10H,11H2,1-2H3,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6333 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.98365	SlogP: 3.48594	Reactive groups: 0

Topological Properties
Globularity: 0.00489554	Sterimol/B1: 2.0958	Sterimol/B2: 2.51231	Sterimol/B3: 2.5159
Sterimol/B4: 7.62003	Sterimol/L: 19.8899

Surface and Volume Properties
Accessible surface: 604.552	Positive charged surface: 333.048	Negative charged surface: 271.505	Volume: 306.5
Hydrophobic surface: 517.088	Hydrophilic surface: 87.464

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.