MMsINC Database Search


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MMsINC code: MMs00072569

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc(C(NC(=O)C)c2ccc(cc2)C)c(O)c2ncccc12

InChI:

InChI=1/C19H17ClN2O2/c1-11-5-7-13(8-6-11)17(22-12(2)23)15-10-16(20)14-4-3-9-21-18(14)19(15)24/h3-10,17,24H,1-2H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5914 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.74107	SlogP: 4.22322	Reactive groups: 0

Topological Properties
Globularity: 0.197784	Sterimol/B1: 2.44865	Sterimol/B2: 4.40401	Sterimol/B3: 4.93149
Sterimol/B4: 9.66045	Sterimol/L: 14.4603

Surface and Volume Properties
Accessible surface: 579.045	Positive charged surface: 319.282	Negative charged surface: 254.276	Volume: 318
Hydrophobic surface: 490.014	Hydrophilic surface: 89.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.