MMsINC Database Search


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MMsINC code: MMs02613503

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(cc(nc1C)NCCc1ccccc1)-c1ncccc1

InChI:

InChI=1/C18H18N4/c1-14-21-17(16-9-5-6-11-19-16)13-18(22-14)20-12-10-15-7-3-2-4-8-15/h2-9,11,13H,10,12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4582 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.32296	SlogP: 3.50159	Reactive groups: 0

Topological Properties
Globularity: 0.048111	Sterimol/B1: 2.34551	Sterimol/B2: 3.61734	Sterimol/B3: 3.61827
Sterimol/B4: 9.87919	Sterimol/L: 15.548

Surface and Volume Properties
Accessible surface: 579.774	Positive charged surface: 373.601	Negative charged surface: 206.173	Volume: 299
Hydrophobic surface: 498.598	Hydrophilic surface: 81.176

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.