MMsINC Database Search


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MMsINC code: MMs01268988

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)COc2cc(C)c(cc2)C)ccc1C#N

InChI:

InChI=1/C17H15ClN2O2/c1-11-3-6-15(7-12(11)2)22-10-17(21)20-14-5-4-13(9-19)16(18)8-14/h3-8H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0162 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -5.46475	SlogP: 3.84602	Reactive groups: 0

Topological Properties
Globularity: 0.0137155	Sterimol/B1: 2.95679	Sterimol/B2: 3.14678	Sterimol/B3: 3.16379
Sterimol/B4: 5.66433	Sterimol/L: 19.1361

Surface and Volume Properties
Accessible surface: 579.182	Positive charged surface: 296.984	Negative charged surface: 282.198	Volume: 293.125
Hydrophobic surface: 452.229	Hydrophilic surface: 126.953

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.