MMsINC Database Search


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MMsINC code: MMs03109841

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O(C)c1cc(OC)ccc1CNc1ncncc1-c1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C22H24N4O3/c1-26(2)22(27)16-7-5-15(6-8-16)19-13-23-14-25-21(19)24-12-17-9-10-18(28-3)11-20(17)29-4/h5-11,13-14H,12H2,1-4H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.72 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -4.73064	SlogP: 3.7411	Reactive groups: 0

Topological Properties
Globularity: 0.142566	Sterimol/B1: 2.73922	Sterimol/B2: 4.2307	Sterimol/B3: 5.27067
Sterimol/B4: 11.2372	Sterimol/L: 15.7837

Surface and Volume Properties
Accessible surface: 682.303	Positive charged surface: 535.268	Negative charged surface: 143.474	Volume: 382.875
Hydrophobic surface: 565.528	Hydrophilic surface: 116.775

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.