MMsINC Database Search


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MMsINC code: MMs03457120

Type: Neutral
Formula: C₂₂H₂₆FN₅O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1NC(C)(C)C

InChI:

InChI=1/C22H26FN5O/c1-22(2,3)26-18-5-4-8-24-20(18)27-9-11-28(12-10-27)21(29)19-14-15-13-16(23)6-7-17(15)25-19/h4-8,13-14,25-26H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.441 kcal/mol

Physical Properties
Molecular Weight: 395.482 g/mol	logS: -3.86462	SlogP: 3.8748	Reactive groups: 0

Topological Properties
Globularity: 0.0732191	Sterimol/B1: 3.00736	Sterimol/B2: 3.73307	Sterimol/B3: 4.6159
Sterimol/B4: 7.15346	Sterimol/L: 16.9426

Surface and Volume Properties
Accessible surface: 655.375	Positive charged surface: 423.768	Negative charged surface: 225.277	Volume: 375.75
Hydrophobic surface: 535.869	Hydrophilic surface: 119.506

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.