MMsINC Database Search


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MMsINC code: MMs00800711

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cccc(C)c2OC)c(cc1)C

InChI:

InChI=1/C22H19N3O3/c1-13-9-10-15(22-25-20-18(28-22)8-5-11-23-20)12-17(13)24-21(26)16-7-4-6-14(2)19(16)27-3/h4-12H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.277 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.49334	SlogP: 4.76754	Reactive groups: 0

Topological Properties
Globularity: 0.0395212	Sterimol/B1: 2.80827	Sterimol/B2: 3.07151	Sterimol/B3: 3.92536
Sterimol/B4: 9.62808	Sterimol/L: 17.7318

Surface and Volume Properties
Accessible surface: 631.501	Positive charged surface: 407.819	Negative charged surface: 223.682	Volume: 357.375
Hydrophobic surface: 549.884	Hydrophilic surface: 81.617

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.