MMsINC Database Search


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MMsINC code: MMs01079136

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

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

InChI:

InChI=1/C18H22N4/c1-21(2)17-9-5-15(6-10-17)13-19-20-14-16-7-11-18(12-8-16)22(3)4/h5-14H,1-4H3/b19-13+,20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.795 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -3.34772	SlogP: 3.2716	Reactive groups: 0

Topological Properties
Globularity: 0.00422876	Sterimol/B1: 2.51414	Sterimol/B2: 2.51532	Sterimol/B3: 3.23449
Sterimol/B4: 5.0855	Sterimol/L: 20.8547

Surface and Volume Properties
Accessible surface: 609.601	Positive charged surface: 472.151	Negative charged surface: 137.449	Volume: 321
Hydrophobic surface: 561.258	Hydrophilic surface: 48.343

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