MMsINC Database Search


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MMsINC code: MMs03748676

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(CCC)c(CC)c(-c2ccc(cc2)C#N)c(C#N)c1N

InChI:

InChI=1/C18H18N4/c1-3-5-16-14(4-2)17(15(11-20)18(21)22-16)13-8-6-12(10-19)7-9-13/h6-9H,3-5H2,1-2H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2558 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.99319	SlogP: 3.58901	Reactive groups: 0

Topological Properties
Globularity: 0.118228	Sterimol/B1: 2.99732	Sterimol/B2: 3.08207	Sterimol/B3: 4.42818
Sterimol/B4: 7.51895	Sterimol/L: 15.7736

Surface and Volume Properties
Accessible surface: 543.018	Positive charged surface: 332.934	Negative charged surface: 209.141	Volume: 298.875
Hydrophobic surface: 286.272	Hydrophilic surface: 256.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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.