MMsINC Database Search


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MMsINC code: MMs00170766

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(CC(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)c1ccccc1OC

InChI:

InChI=1/C23H21N3O3/c1-15-11-12-16(23-25-17-7-3-4-8-18(17)26-23)13-19(15)24-22(27)14-29-21-10-6-5-9-20(21)28-2/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.058 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.7479	SlogP: 4.56442	Reactive groups: 0

Topological Properties
Globularity: 0.0168707	Sterimol/B1: 2.17277	Sterimol/B2: 2.92643	Sterimol/B3: 3.23265
Sterimol/B4: 11.5809	Sterimol/L: 18.8373

Surface and Volume Properties
Accessible surface: 695.399	Positive charged surface: 437.174	Negative charged surface: 258.225	Volume: 374.625
Hydrophobic surface: 609.223	Hydrophilic surface: 86.176

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.