MMsINC Database Search


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MMsINC code: MMs01187300

Type: Neutral
Formula: C₂₀H₂₂FN₅O

SMILES:

Fc1ccccc1Cn1ccnc1CN(Cc1cccnc1)C(=O)NCC

InChI:

InChI=1/C20H22FN5O/c1-2-23-20(27)26(13-16-6-5-9-22-12-16)15-19-24-10-11-25(19)14-17-7-3-4-8-18(17)21/h3-12H,2,13-15H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5751 kcal/mol

Physical Properties
Molecular Weight: 367.428 g/mol	logS: -2.49614	SlogP: 3.9964	Reactive groups: 0

Topological Properties
Globularity: 0.259763	Sterimol/B1: 2.39945	Sterimol/B2: 2.88847	Sterimol/B3: 6.30743
Sterimol/B4: 10.5515	Sterimol/L: 14.5387

Surface and Volume Properties
Accessible surface: 625.73	Positive charged surface: 438.199	Negative charged surface: 187.531	Volume: 358.375
Hydrophobic surface: 525.293	Hydrophilic surface: 100.437

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.