MMsINC Database Search


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MMsINC code: MMs02008300

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O(C)c1ccc(cc1NC(=O)Cc1ccc(OC)cc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C22H20N4O3/c1-28-17-7-4-15(5-8-17)12-21(27)24-18-13-16(6-9-20(18)29-2)19-14-26-11-3-10-23-22(26)25-19/h3-11,13-14H,12H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.873 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.5905	SlogP: 3.93507	Reactive groups: 0

Topological Properties
Globularity: 0.0418443	Sterimol/B1: 3.73813	Sterimol/B2: 3.8505	Sterimol/B3: 4.71573
Sterimol/B4: 11.0217	Sterimol/L: 16.5309

Surface and Volume Properties
Accessible surface: 689.722	Positive charged surface: 477.415	Negative charged surface: 212.307	Volume: 366.75
Hydrophobic surface: 551.068	Hydrophilic surface: 138.654

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.