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MMsINC code: MMs00832873

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)CNC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3455 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.23747	SlogP: 2.86982	Reactive groups: 0

Topological Properties
Globularity: 0.0388726	Sterimol/B1: 1.969	Sterimol/B2: 3.37856	Sterimol/B3: 3.3937
Sterimol/B4: 8.91314	Sterimol/L: 15.6592

Surface and Volume Properties
Accessible surface: 536.174	Positive charged surface: 345.421	Negative charged surface: 185.917	Volume: 282.875
Hydrophobic surface: 415.583	Hydrophilic surface: 120.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00832874
CHEMDIV-ZINC00104297