MMsINC Database Search


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MMsINC code: MMs01206178

Type: Neutral
Formula: C₂₁H₂₀ClFN₄O

SMILES:

Clc1cc2nc(nc(N3CCN(CC3)C(=O)c3ccc(F)cc3)c2cc1)CC

InChI:

InChI=1/C21H20ClFN4O/c1-2-19-24-18-13-15(22)5-8-17(18)20(25-19)26-9-11-27(12-10-26)21(28)14-3-6-16(23)7-4-14/h3-8,13H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.571 kcal/mol

Physical Properties
Molecular Weight: 398.869 g/mol	logS: -5.57974	SlogP: 3.94707	Reactive groups: 0

Topological Properties
Globularity: 0.111613	Sterimol/B1: 2.55683	Sterimol/B2: 4.22753	Sterimol/B3: 4.41083
Sterimol/B4: 9.53413	Sterimol/L: 17.2179

Surface and Volume Properties
Accessible surface: 645.033	Positive charged surface: 367.65	Negative charged surface: 273.717	Volume: 361.875
Hydrophobic surface: 558.163	Hydrophilic surface: 86.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.