MMsINC Database Search


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MMsINC code: MMs02008219

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O(C)c1c(cccc1OC)C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.21 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.6895	SlogP: 4.31462	Reactive groups: 0

Topological Properties
Globularity: 0.0355558	Sterimol/B1: 2.24022	Sterimol/B2: 3.38035	Sterimol/B3: 3.62284
Sterimol/B4: 10.6292	Sterimol/L: 18.204

Surface and Volume Properties
Accessible surface: 666.587	Positive charged surface: 449.576	Negative charged surface: 217.011	Volume: 368
Hydrophobic surface: 548.105	Hydrophilic surface: 118.482

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.