MMsINC Database Search


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MMsINC code: MMs00247483

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1)CN1C(=Nc2c(cc(NC(=O)CC)cc2)C1=O)C1CC1

InChI:

InChI=1/C22H23N3O3/c1-3-20(26)23-16-9-10-19-18(12-16)22(27)25(21(24-19)15-7-8-15)13-14-5-4-6-17(11-14)28-2/h4-6,9-12,15H,3,7-8,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8721 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.62382	SlogP: 4.4061	Reactive groups: 0

Topological Properties
Globularity: 0.070578	Sterimol/B1: 3.38497	Sterimol/B2: 4.19701	Sterimol/B3: 5.07835
Sterimol/B4: 8.7401	Sterimol/L: 15.7918

Surface and Volume Properties
Accessible surface: 655.409	Positive charged surface: 444.776	Negative charged surface: 210.633	Volume: 368
Hydrophobic surface: 503.016	Hydrophilic surface: 152.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.