MMsINC Database Search


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MMsINC code: MMs01931063

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)CCn1c2c(nc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0066 kcal/mol

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

Topological Properties
Globularity: 0.049897	Sterimol/B1: 2.27827	Sterimol/B2: 3.19996	Sterimol/B3: 4.09905
Sterimol/B4: 7.99569	Sterimol/L: 18.8153

Surface and Volume Properties
Accessible surface: 604.776	Positive charged surface: 363.782	Negative charged surface: 235.29	Volume: 323.75
Hydrophobic surface: 514.523	Hydrophilic surface: 90.253

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.