MMsINC Database Search


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MMsINC code: MMs00123596

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)N1CCCCC1

InChI:

InChI=1/C17H22N4O/c1-4-8-21(9-5-1)17-18-15-7-3-2-6-14(15)16(19-17)20-10-12-22-13-11-20/h2-3,6-7H,1,4-5,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.913 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -3.94787	SlogP: 2.4567	Reactive groups: 0

Topological Properties
Globularity: 0.0947343	Sterimol/B1: 3.19217	Sterimol/B2: 3.32733	Sterimol/B3: 3.96679
Sterimol/B4: 8.428	Sterimol/L: 13.5272

Surface and Volume Properties
Accessible surface: 542.658	Positive charged surface: 428.34	Negative charged surface: 111.273	Volume: 295.875
Hydrophobic surface: 487.891	Hydrophilic surface: 54.767

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.