MMsINC Database Search


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MMsINC code: MMs03958795

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

o1c2c(cc1C(=O)N\N=C\c1cc(n(c1C)-c1ncccc1)C)cccc2OC

InChI:

InChI=1/C22H20N4O3/c1-14-11-17(15(2)26(14)20-9-4-5-10-23-20)13-24-25-22(27)19-12-16-7-6-8-18(28-3)21(16)29-19/h4-13H,1-3H3,(H,25,27)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.602 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.02777	SlogP: 4.00784	Reactive groups: 0

Topological Properties
Globularity: 0.00957958	Sterimol/B1: 2.43711	Sterimol/B2: 2.88701	Sterimol/B3: 3.23808
Sterimol/B4: 7.70813	Sterimol/L: 20.4818

Surface and Volume Properties
Accessible surface: 688.388	Positive charged surface: 448.822	Negative charged surface: 233.718	Volume: 371.25
Hydrophobic surface: 576.401	Hydrophilic surface: 111.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.