MMsINC Database Search


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MMsINC code: MMs00081477

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

Oc1c2c(nc(C)c1CN1CCN(CC1)C)cccc2

InChI:

InChI=1/C16H21N3O/c1-12-14(11-19-9-7-18(2)8-10-19)16(20)13-5-3-4-6-15(13)17-12/h3-6H,7-11H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6979 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -1.84304	SlogP: 2.26262	Reactive groups: 0

Topological Properties
Globularity: 0.10481	Sterimol/B1: 2.26037	Sterimol/B2: 3.01716	Sterimol/B3: 4.26995
Sterimol/B4: 7.24927	Sterimol/L: 15.091

Surface and Volume Properties
Accessible surface: 503.851	Positive charged surface: 378.461	Negative charged surface: 120.359	Volume: 277.875
Hydrophobic surface: 453.343	Hydrophilic surface: 50.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00081478
ASINEX-ZINC00139396