MMsINC Database Search


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MMsINC code: MMs01726777

Type: Neutral
Formula: C₁₉H₁₈ClFN₂O₃

SMILES:

Clc1cc2c(N(CCO)C(=O)CN3CCOC23c2ccccc2F)cc1

InChI:

InChI=1/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=283.257 kcal/mol

Physical Properties
Molecular Weight: 376.815 g/mol	logS: -4.44334	SlogP: 2.6628	Reactive groups: 0

Topological Properties
Globularity: 0.450427	Sterimol/B1: 2.49004	Sterimol/B2: 4.68141	Sterimol/B3: 5.26646
Sterimol/B4: 9.73005	Sterimol/L: 10.7807

Surface and Volume Properties
Accessible surface: 521.027	Positive charged surface: 321.464	Negative charged surface: 199.563	Volume: 318
Hydrophobic surface: 451.518	Hydrophilic surface: 69.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.