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MMsINC code: MMs01746719

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCC)c1ccccc1

InChI:

InChI=1/C20H18N4O/c1-2-12-24-19-16(13-15-10-6-7-11-17(15)21-19)18(23-24)22-20(25)14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8371 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -6.19744	SlogP: 4.5132	Reactive groups: 0

Topological Properties
Globularity: 0.0167379	Sterimol/B1: 2.19117	Sterimol/B2: 2.45288	Sterimol/B3: 3.22398
Sterimol/B4: 11.375	Sterimol/L: 16.7543

Surface and Volume Properties
Accessible surface: 602.459	Positive charged surface: 359.282	Negative charged surface: 233.348	Volume: 323.625
Hydrophobic surface: 511.89	Hydrophilic surface: 90.569

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.