MMsINC Database Search


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MMsINC code: MMs02612459

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1nc(ccc1)COc1ccc(cc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C19H21ClN2O3/c1-13-10-22(11-14(2)25-13)19(23)15-6-8-17(9-7-15)24-12-16-4-3-5-18(20)21-16/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.848 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.12953	SlogP: 3.8298	Reactive groups: 0

Topological Properties
Globularity: 0.0505606	Sterimol/B1: 2.2975	Sterimol/B2: 4.3159	Sterimol/B3: 5.14454
Sterimol/B4: 5.54395	Sterimol/L: 19.3947

Surface and Volume Properties
Accessible surface: 615.648	Positive charged surface: 355.113	Negative charged surface: 260.535	Volume: 336.625
Hydrophobic surface: 506.2	Hydrophilic surface: 109.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.