MMsINC Database Search


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MMsINC code: MMs00730890

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1ccc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.613 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -7.03491	SlogP: 4.80782	Reactive groups: 0

Topological Properties
Globularity: 0.00882855	Sterimol/B1: 2.41705	Sterimol/B2: 3.18907	Sterimol/B3: 4.27955
Sterimol/B4: 5.03383	Sterimol/L: 22.3699

Surface and Volume Properties
Accessible surface: 692.287	Positive charged surface: 451.26	Negative charged surface: 241.027	Volume: 372.875
Hydrophobic surface: 599.981	Hydrophilic surface: 92.306

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.