MMsINC Database Search


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MMsINC code: MMs03352088

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

n1nn(c2c1cccc2)\C(=N/c1ccc(cc1)C)\C(C)(C)C

InChI:

InChI=1/C18H20N4/c1-13-9-11-14(12-10-13)19-17(18(2,3)4)22-16-8-6-5-7-15(16)20-21-22/h5-12H,1-4H3/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.924 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -4.4432	SlogP: 4.36412	Reactive groups: 0

Topological Properties
Globularity: 0.225687	Sterimol/B1: 3.49781	Sterimol/B2: 4.07643	Sterimol/B3: 4.09569
Sterimol/B4: 7.73733	Sterimol/L: 13.0734

Surface and Volume Properties
Accessible surface: 526.464	Positive charged surface: 317.975	Negative charged surface: 208.489	Volume: 304.875
Hydrophobic surface: 443.105	Hydrophilic surface: 83.359

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.