MMsINC Database Search


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MMsINC code: MMs01740527

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(Nc1nc2c(n1Cc1ccc(cc1)C(C)(C)C)cccc2)CC

InChI:

InChI=1/C21H25N3O/c1-5-19(25)23-20-22-17-8-6-7-9-18(17)24(20)14-15-10-12-16(13-11-15)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0431 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -6.49903	SlogP: 4.997	Reactive groups: 0

Topological Properties
Globularity: 0.115266	Sterimol/B1: 2.54972	Sterimol/B2: 3.2503	Sterimol/B3: 4.7467
Sterimol/B4: 11.1798	Sterimol/L: 15.0065

Surface and Volume Properties
Accessible surface: 617.387	Positive charged surface: 396.09	Negative charged surface: 221.297	Volume: 352.25
Hydrophobic surface: 475.772	Hydrophilic surface: 141.615

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.