MMsINC Database Search


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MMsINC code: MMs01865039

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1n(c2nc3c(nc2c1-c1ccccc1)cccc3)CCCC

InChI:

InChI=1/C19H18N4/c1-2-3-13-23-19-18(17(22-23)14-9-5-4-6-10-14)20-15-11-7-8-12-16(15)21-19/h4-12H,2-3,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9559 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -5.50605	SlogP: 4.713	Reactive groups: 0

Topological Properties
Globularity: 0.0714438	Sterimol/B1: 2.0874	Sterimol/B2: 3.9096	Sterimol/B3: 4.34745
Sterimol/B4: 9.51963	Sterimol/L: 15.3052

Surface and Volume Properties
Accessible surface: 587.861	Positive charged surface: 376.675	Negative charged surface: 211.186	Volume: 304.25
Hydrophobic surface: 513.046	Hydrophilic surface: 74.815

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.