MMsINC Database Search


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MMsINC code: MMs02753210

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O\1c2cc(N(CC)CC)ccc2C=C(C(=O)N)/C/1=N\c1cc(ccc1)C(=O)C

InChI:

InChI=1/C22H23N3O3/c1-4-25(5-2)18-10-9-16-12-19(21(23)27)22(28-20(16)13-18)24-17-8-6-7-15(11-17)14(3)26/h6-13H,4-5H2,1-3H3,(H2,23,27)/b24-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4766 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.87188	SlogP: 3.7267	Reactive groups: 0

Topological Properties
Globularity: 0.0726634	Sterimol/B1: 3.74155	Sterimol/B2: 4.55041	Sterimol/B3: 4.64499
Sterimol/B4: 8.45844	Sterimol/L: 16.7239

Surface and Volume Properties
Accessible surface: 664.388	Positive charged surface: 415.248	Negative charged surface: 249.14	Volume: 368.875
Hydrophobic surface: 455.84	Hydrophilic surface: 208.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.