MMsINC Database Search


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MMsINC code: MMs00732199

Type: Neutral
Formula: C₁₆H₂₃N₅O

SMILES:

OCCNc1nc(nc2c1cccc2)N1CCN(CC1)CC

InChI:

InChI=1/C16H23N5O/c1-2-20-8-10-21(11-9-20)16-18-14-6-4-3-5-13(14)15(19-16)17-7-12-22/h3-6,22H,2,7-12H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4521 kcal/mol

Physical Properties
Molecular Weight: 301.394 g/mol	logS: -2.94269	SlogP: 1.1759	Reactive groups: 0

Topological Properties
Globularity: 0.0422762	Sterimol/B1: 2.37341	Sterimol/B2: 4.43979	Sterimol/B3: 5.09874
Sterimol/B4: 7.30689	Sterimol/L: 15.4334

Surface and Volume Properties
Accessible surface: 573.887	Positive charged surface: 444.162	Negative charged surface: 123.762	Volume: 300.375
Hydrophobic surface: 444.553	Hydrophilic surface: 129.334

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00732200
CHEMBRIDGE-ZINC02876913