MMsINC Database Search


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MMsINC code: MMs01829202

Type: Neutral
Formula: C₂₁H₁₉ClFN₅

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3c2[nH]c2c3cc(F)cc2)c(cc1)C

InChI:

InChI=1/C21H19ClFN5/c1-13-2-3-14(22)10-18(13)27-6-8-28(9-7-27)21-20-19(24-12-25-21)16-11-15(23)4-5-17(16)26-20/h2-5,10-12,26H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.595 kcal/mol

Physical Properties
Molecular Weight: 395.869 g/mol	logS: -5.69212	SlogP: 4.53862	Reactive groups: 0

Topological Properties
Globularity: 0.0658396	Sterimol/B1: 2.33978	Sterimol/B2: 4.89038	Sterimol/B3: 5.67871
Sterimol/B4: 6.69402	Sterimol/L: 18.4471

Surface and Volume Properties
Accessible surface: 629.261	Positive charged surface: 363.55	Negative charged surface: 260.344	Volume: 355
Hydrophobic surface: 533.433	Hydrophilic surface: 95.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.