MMsINC Database Search


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MMsINC code: MMs03110128

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

o1nc(C)c(-c2cc3c(ncnc3NCc3ccccc3)cc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5019 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -5.70955	SlogP: 4.78014	Reactive groups: 0

Topological Properties
Globularity: 0.154604	Sterimol/B1: 2.28632	Sterimol/B2: 3.83381	Sterimol/B3: 6.75532
Sterimol/B4: 8.09814	Sterimol/L: 14.2525

Surface and Volume Properties
Accessible surface: 601.732	Positive charged surface: 357.698	Negative charged surface: 239.26	Volume: 324.875
Hydrophobic surface: 495.164	Hydrophilic surface: 106.568

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.