MMsINC Database Search


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MMsINC code: MMs00086999

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O1CCN(CC1)c1c2c(nc(c1)C)c(cc(C)c2N)C

InChI:

InChI=1/C16H21N3O/c1-10-8-11(2)16-14(15(10)17)13(9-12(3)18-16)19-4-6-20-7-5-19/h8-9H,4-7,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.196 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -2.54752	SlogP: 2.57886	Reactive groups: 0

Topological Properties
Globularity: 0.108291	Sterimol/B1: 1.969	Sterimol/B2: 3.57613	Sterimol/B3: 3.57824
Sterimol/B4: 9.74514	Sterimol/L: 12.9878

Surface and Volume Properties
Accessible surface: 496.731	Positive charged surface: 379.923	Negative charged surface: 113.745	Volume: 273.625
Hydrophobic surface: 442.026	Hydrophilic surface: 54.705

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.