MMsINC Database Search


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MMsINC code: MMs00191447

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O3/c1-27-19-11-10-15(13-20(19)28-2)22(26)23-16-7-5-6-14(12-16)21-24-17-8-3-4-9-18(17)25-21/h3-13H,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.781 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.56099	SlogP: 4.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0269145	Sterimol/B1: 2.46292	Sterimol/B2: 4.83409	Sterimol/B3: 6.00728
Sterimol/B4: 6.36162	Sterimol/L: 19.9599

Surface and Volume Properties
Accessible surface: 660.705	Positive charged surface: 429.814	Negative charged surface: 230.892	Volume: 354.5
Hydrophobic surface: 570.165	Hydrophilic surface: 90.54

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.