MMsINC Database Search


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MMsINC code: MMs02094905

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

[nH]1cc(c2c1cccc2)CCNc1nc(cc(n1)C)C

InChI:

InChI=1/C16H18N4/c1-11-9-12(2)20-16(19-11)17-8-7-13-10-18-15-6-4-3-5-14(13)15/h3-6,9-10,18H,7-8H2,1-2H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.66 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.43199	SlogP: 3.22931	Reactive groups: 0

Topological Properties
Globularity: 0.101287	Sterimol/B1: 2.18513	Sterimol/B2: 3.01432	Sterimol/B3: 5.54367
Sterimol/B4: 6.90183	Sterimol/L: 15.8994

Surface and Volume Properties
Accessible surface: 545.826	Positive charged surface: 361.036	Negative charged surface: 180.43	Volume: 274.375
Hydrophobic surface: 449.516	Hydrophilic surface: 96.31

Pharmacophoric Properties
Hydrogen bond donors: 2	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.