MMsINC Database Search


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MMsINC code: MMs01190262

Type: Neutral
Formula: C₂₂H₂₅FN₄O

SMILES:

Fc1ccc(-n2nc(CC(C)C)c(C(=O)NCc3cccnc3)c2CC)cc1

InChI:

InChI=1/C22H25FN4O/c1-4-20-21(22(28)25-14-16-6-5-11-24-13-16)19(12-15(2)3)26-27(20)18-9-7-17(23)8-10-18/h5-11,13,15H,4,12,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5513 kcal/mol

Physical Properties
Molecular Weight: 380.467 g/mol	logS: -4.55042	SlogP: 4.36364	Reactive groups: 0

Topological Properties
Globularity: 0.110619	Sterimol/B1: 2.41254	Sterimol/B2: 3.55412	Sterimol/B3: 4.63692
Sterimol/B4: 10.2969	Sterimol/L: 16.9639

Surface and Volume Properties
Accessible surface: 666.079	Positive charged surface: 432.849	Negative charged surface: 233.23	Volume: 377.875
Hydrophobic surface: 549.68	Hydrophilic surface: 116.399

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.