MMsINC Database Search


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MMsINC code: MMs01890034

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(/C(=N/NC(=O)c2ccccc2)/C)C1=O

InChI:

InChI=1/C22H23N3O3/c1-4-25(5-2)18-12-11-17-13-19(22(27)28-20(17)14-18)15(3)23-24-21(26)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3,(H,24,26)/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.873 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.84829	SlogP: 3.6411	Reactive groups: 0

Topological Properties
Globularity: 0.0992105	Sterimol/B1: 2.64331	Sterimol/B2: 5.85294	Sterimol/B3: 6.41844
Sterimol/B4: 6.63638	Sterimol/L: 16.6078

Surface and Volume Properties
Accessible surface: 667.44	Positive charged surface: 394.145	Negative charged surface: 273.295	Volume: 372.125
Hydrophobic surface: 501.475	Hydrophilic surface: 165.965

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.