MMsINC Database Search


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MMsINC code: MMs02105670

Type: Tautomer
Formula: C₂₂H₂₁F₄N₃

SMILES:

Fc1cc(ccc1)CN1CCC(CC1)c1n[nH]c(c1)-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C22H21F4N3/c23-19-6-1-3-15(11-19)14-29-9-7-16(8-10-29)20-13-21(28-27-20)17-4-2-5-18(12-17)22(24,25)26/h1-6,11-13,16H,7-10,14H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5797 kcal/mol

Physical Properties
Molecular Weight: 403.423 g/mol	logS: -5.84831	SlogP: 6.1921	Reactive groups: 0

Topological Properties
Globularity: 0.0502842	Sterimol/B1: 2.50866	Sterimol/B2: 3.40337	Sterimol/B3: 5.12838
Sterimol/B4: 6.41476	Sterimol/L: 18.458

Surface and Volume Properties
Accessible surface: 650.501	Positive charged surface: 338.712	Negative charged surface: 311.789	Volume: 361.125
Hydrophobic surface: 483.55	Hydrophilic surface: 166.951

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02105669
KEYORGANICS-ZINC01399729