MMsINC Database Search


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MMsINC code: MMs00622276

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

o1cccc1CNc1nc(nc2c1cccc2)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2226 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -6.45759	SlogP: 5.15332	Reactive groups: 0

Topological Properties
Globularity: 0.0269117	Sterimol/B1: 3.03733	Sterimol/B2: 3.5208	Sterimol/B3: 3.92037
Sterimol/B4: 7.2543	Sterimol/L: 18.5028

Surface and Volume Properties
Accessible surface: 611.424	Positive charged surface: 353.031	Negative charged surface: 253.807	Volume: 325.25
Hydrophobic surface: 532.32	Hydrophilic surface: 79.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.