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MMsINC code: MMs02090291

Type: Neutral
Formula: C₁₆H₂₂N₄O

SMILES:

O=C(N(C)C1CCN(CC1)C)Nc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H22N4O/c1-19-9-7-12(8-10-19)20(2)16(21)18-15-11-17-14-6-4-3-5-13(14)15/h3-6,11-12,17H,7-10H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3099 kcal/mol

Physical Properties
Molecular Weight: 286.379 g/mol	logS: -2.06237	SlogP: 2.7258	Reactive groups: 0

Topological Properties
Globularity: 0.0420303	Sterimol/B1: 3.62185	Sterimol/B2: 3.62655	Sterimol/B3: 4.1024
Sterimol/B4: 4.27917	Sterimol/L: 17.7808

Surface and Volume Properties
Accessible surface: 537.869	Positive charged surface: 402.759	Negative charged surface: 129.27	Volume: 288.5
Hydrophobic surface: 461.897	Hydrophilic surface: 75.972

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

MMs02090292
IFLAB-ZINC05299786