MMsINC Database Search


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MMsINC code: MMs01931118

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(Nc1cc2c(nccc2)cc1)CCn1c2c(nc1C)cccc2

InChI:

InChI=1/C20H18N4O/c1-14-22-18-6-2-3-7-19(18)24(14)12-10-20(25)23-16-8-9-17-15(13-16)5-4-11-21-17/h2-9,11,13H,10,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3479 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -4.15777	SlogP: 4.18812	Reactive groups: 0

Topological Properties
Globularity: 0.0543432	Sterimol/B1: 2.09342	Sterimol/B2: 2.15679	Sterimol/B3: 4.8478
Sterimol/B4: 8.06065	Sterimol/L: 18.6171

Surface and Volume Properties
Accessible surface: 601.728	Positive charged surface: 368.528	Negative charged surface: 227.122	Volume: 323.25
Hydrophobic surface: 512.372	Hydrophilic surface: 89.356

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.