MMsINC Database Search


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MMsINC code: MMs02301750

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1cc2c(nc(cc2N)C)cc1)CCC(C)C

InChI:

InChI=1/C16H21N3O/c1-10(2)4-7-16(20)19-12-5-6-15-13(9-12)14(17)8-11(3)18-15/h5-6,8-10H,4,7H2,1-3H3,(H2,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6784 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.96457	SlogP: 3.50012	Reactive groups: 0

Topological Properties
Globularity: 0.0231364	Sterimol/B1: 2.71882	Sterimol/B2: 3.1954	Sterimol/B3: 3.62376
Sterimol/B4: 5.83748	Sterimol/L: 17.9177

Surface and Volume Properties
Accessible surface: 547.068	Positive charged surface: 371.329	Negative charged surface: 170.429	Volume: 280.25
Hydrophobic surface: 393.443	Hydrophilic surface: 153.625

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.