MMsINC Database Search


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MMsINC code: MMs02610947

Type: Neutral
Formula: C₂₁H₂₁FN₄

SMILES:

Fc1ccccc1-c1nc(nc(NC2CCCCC2)c1)-c1ncccc1

InChI:

InChI=1/C21H21FN4/c22-17-11-5-4-10-16(17)19-14-20(24-15-8-2-1-3-9-15)26-21(25-19)18-12-6-7-13-23-18/h4-7,10-15H,1-3,8-9H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9036 kcal/mol

Physical Properties
Molecular Weight: 348.425 g/mol	logS: -5.95308	SlogP: 5.0893	Reactive groups: 0

Topological Properties
Globularity: 0.0400313	Sterimol/B1: 3.23542	Sterimol/B2: 3.23699	Sterimol/B3: 3.75467
Sterimol/B4: 10.9102	Sterimol/L: 16.1648

Surface and Volume Properties
Accessible surface: 603.506	Positive charged surface: 390.635	Negative charged surface: 207.336	Volume: 341.875
Hydrophobic surface: 532.111	Hydrophilic surface: 71.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.