MMsINC Database Search


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MMsINC code: MMs01890774

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C(=O)CC(C\C(=N/O)\C)c1c2c(n(c1)Cc1ccccc1)cccc2)C

InChI:

InChI=1/C22H24N2O3/c1-16(23-26)12-18(13-22(25)27-2)20-15-24(14-17-8-4-3-5-9-17)21-11-7-6-10-19(20)21/h3-11,15,18,26H,12-14H2,1-2H3/b23-16+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.413 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -3.57222	SlogP: 4.8429	Reactive groups: 1

Topological Properties
Globularity: 0.172153	Sterimol/B1: 3.07286	Sterimol/B2: 3.31697	Sterimol/B3: 5.55805
Sterimol/B4: 8.73212	Sterimol/L: 14.8512

Surface and Volume Properties
Accessible surface: 645.876	Positive charged surface: 425.015	Negative charged surface: 218.798	Volume: 369
Hydrophobic surface: 541.209	Hydrophilic surface: 104.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.