MMsINC Database Search


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MMsINC code: MMs03242271

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1n(nc2c1cccc2)C1CCN2CCCc3c2c1ccc3

InChI:

InChI=1/C18H18N4/c1-2-9-16-15(8-1)19-22(20-16)17-10-12-21-11-4-6-13-5-3-7-14(17)18(13)21/h1-3,5,7-9,17H,4,6,10-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.355 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.48223	SlogP: 3.27247	Reactive groups: 0

Topological Properties
Globularity: 0.140172	Sterimol/B1: 3.98475	Sterimol/B2: 4.04374	Sterimol/B3: 4.679
Sterimol/B4: 4.92853	Sterimol/L: 15.1036

Surface and Volume Properties
Accessible surface: 520.65	Positive charged surface: 349.264	Negative charged surface: 171.386	Volume: 283.625
Hydrophobic surface: 470.122	Hydrophilic surface: 50.528

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.