MMsINC Database Search


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MMsINC code: MMs00563481

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

o1nc(nc1C(=O)NCc1cc(nc2c1cccc2)C)-c1cc(OC)ccc1

InChI:

InChI=1/C21H18N4O3/c1-13-10-15(17-8-3-4-9-18(17)23-13)12-22-20(26)21-24-19(25-28-21)14-6-5-7-16(11-14)27-2/h3-11H,12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.38 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -6.05007	SlogP: 3.79822	Reactive groups: 0

Topological Properties
Globularity: 0.0637663	Sterimol/B1: 2.36829	Sterimol/B2: 2.58245	Sterimol/B3: 5.93261
Sterimol/B4: 8.28377	Sterimol/L: 19.5441

Surface and Volume Properties
Accessible surface: 665.239	Positive charged surface: 397.265	Negative charged surface: 263.79	Volume: 348.125
Hydrophobic surface: 524.873	Hydrophilic surface: 140.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.