MMsINC Database Search


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MMsINC code: MMs00425513

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1ccc(OCCCN2c3c(cccc3)C(NC(=O)C)C2=O)cc1

InChI:

InChI=1/C19H19ClN2O3/c1-13(23)21-18-16-5-2-3-6-17(16)22(19(18)24)11-4-12-25-15-9-7-14(20)8-10-15/h2-3,5-10,18H,4,11-12H2,1H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1208 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.56409	SlogP: 3.4284	Reactive groups: 0

Topological Properties
Globularity: 0.0703809	Sterimol/B1: 2.31471	Sterimol/B2: 3.14052	Sterimol/B3: 4.40684
Sterimol/B4: 9.37932	Sterimol/L: 18.2048

Surface and Volume Properties
Accessible surface: 629.036	Positive charged surface: 345.119	Negative charged surface: 283.916	Volume: 332.875
Hydrophobic surface: 545.321	Hydrophilic surface: 83.715

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.