MMsINC Database Search


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MMsINC code: MMs01005938

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C23H22N4O3/c1-29-17-10-11-18(20(15-17)30-2)26-22(28)13-12-21-25-19-9-6-14-24-23(19)27(21)16-7-4-3-5-8-16/h3-11,14-15H,12-13H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.686 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -5.34733	SlogP: 4.00897	Reactive groups: 0

Topological Properties
Globularity: 0.110699	Sterimol/B1: 3.3825	Sterimol/B2: 3.94312	Sterimol/B3: 6.78046
Sterimol/B4: 7.53216	Sterimol/L: 19.6647

Surface and Volume Properties
Accessible surface: 705.939	Positive charged surface: 500.771	Negative charged surface: 205.168	Volume: 384.125
Hydrophobic surface: 620.786	Hydrophilic surface: 85.153

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.