MMsINC Database Search


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MMsINC code: MMs00191448

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H21N3O3/c1-14-8-9-15(22-24-17-6-4-5-7-18(17)25-22)12-19(14)26-23(27)16-10-11-20(28-2)21(13-16)29-3/h4-13H,1-3H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.143 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.72146	SlogP: 4.80782	Reactive groups: 0

Topological Properties
Globularity: 0.0201477	Sterimol/B1: 2.29634	Sterimol/B2: 3.09307	Sterimol/B3: 3.80723
Sterimol/B4: 10.7619	Sterimol/L: 20.0114

Surface and Volume Properties
Accessible surface: 686.964	Positive charged surface: 449.435	Negative charged surface: 237.529	Volume: 374.625
Hydrophobic surface: 604.603	Hydrophilic surface: 82.361

Pharmacophoric Properties
Hydrogen bond donors: 3	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.