MMsINC Database Search


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MMsINC code: MMs01942213

Type: Neutral
Formula: C₁₉H₁₇ClFN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2[nH]c3c(c2)cc(F)cc3)ccc1

InChI:

InChI=1/C19H17ClFN3O/c20-14-2-1-3-16(12-14)23-6-8-24(9-7-23)19(25)18-11-13-10-15(21)4-5-17(13)22-18/h1-5,10-12,22H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.535 kcal/mol

Physical Properties
Molecular Weight: 357.816 g/mol	logS: -4.7677	SlogP: 3.9228	Reactive groups: 0

Topological Properties
Globularity: 0.0658475	Sterimol/B1: 2.51889	Sterimol/B2: 3.73588	Sterimol/B3: 4.08402
Sterimol/B4: 7.22939	Sterimol/L: 17.623

Surface and Volume Properties
Accessible surface: 584.929	Positive charged surface: 302.095	Negative charged surface: 276.954	Volume: 318.375
Hydrophobic surface: 523.85	Hydrophilic surface: 61.079

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