MMsINC Database Search


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MMsINC code: MMs01191122

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCc1cccnc1)c1n(Cc2cc(ccc2)C)c(C)c(C)c1C

InChI:

InChI=1/C22H25N3O/c1-15-7-5-8-19(11-15)14-25-18(4)16(2)17(3)21(25)22(26)24-13-20-9-6-10-23-12-20/h5-12H,13-14H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8487 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -3.40707	SlogP: 4.62788	Reactive groups: 0

Topological Properties
Globularity: 0.203552	Sterimol/B1: 2.27683	Sterimol/B2: 4.4783	Sterimol/B3: 6.82726
Sterimol/B4: 6.88193	Sterimol/L: 14.9988

Surface and Volume Properties
Accessible surface: 586.306	Positive charged surface: 382.45	Negative charged surface: 203.856	Volume: 361.25
Hydrophobic surface: 524.111	Hydrophilic surface: 62.195

Pharmacophoric Properties
Hydrogen bond donors: 1	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.