MMsINC Database Search


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MMsINC code: MMs03463331

Type: Neutral
Formula: C₂₀H₂₃FN₆O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1nccnc1NC(C)C

InChI:

InChI=1/C20H23FN6O/c1-13(2)24-18-19(23-6-5-22-18)26-7-9-27(10-8-26)20(28)17-12-14-11-15(21)3-4-16(14)25-17/h3-6,11-13,25H,7-10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.239 kcal/mol

Physical Properties
Molecular Weight: 382.443 g/mol	logS: -2.59053	SlogP: 2.8797	Reactive groups: 0

Topological Properties
Globularity: 0.0928378	Sterimol/B1: 3.49517	Sterimol/B2: 4.07076	Sterimol/B3: 5.10906
Sterimol/B4: 6.15273	Sterimol/L: 18.5856

Surface and Volume Properties
Accessible surface: 653.409	Positive charged surface: 455.725	Negative charged surface: 192.226	Volume: 359.125
Hydrophobic surface: 536.921	Hydrophilic surface: 116.488

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

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Ions/Tautomers related molecules: no related molecules available.