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MMsINC code: MMs02164735

Type: Tautomer
Formula: C₂₀H₂₁FN₄

SMILES:

Fc1ccc(N2CCN(CC2)Cc2c[nH]nc2-c2ccccc2)cc1

InChI:

InChI=1/C20H21FN4/c21-18-6-8-19(9-7-18)25-12-10-24(11-13-25)15-17-14-22-23-20(17)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.778 kcal/mol

Physical Properties
Molecular Weight: 336.414 g/mol	logS: -4.25312	SlogP: 3.8044	Reactive groups: 0

Topological Properties
Globularity: 0.0953478	Sterimol/B1: 2.55943	Sterimol/B2: 2.99033	Sterimol/B3: 4.50893
Sterimol/B4: 8.67221	Sterimol/L: 15.8779

Surface and Volume Properties
Accessible surface: 577.325	Positive charged surface: 354.188	Negative charged surface: 223.136	Volume: 329.5
Hydrophobic surface: 478.084	Hydrophilic surface: 99.241

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02164734
MAYBRIDGE-ZINC04302739