MMsINC Database Search


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MMsINC code: MMs02178730

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(=O)C1CN(N=O)C(CC1c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C20H22N2O3/c1-2-25-20(23)18-14-22(21-24)19(16-11-7-4-8-12-16)13-17(18)15-9-5-3-6-10-15/h3-12,17-19H,2,13-14H2,1H3/t17-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.853 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.10513	SlogP: 4.1734	Reactive groups: 0

Topological Properties
Globularity: 0.224182	Sterimol/B1: 2.0029	Sterimol/B2: 2.90628	Sterimol/B3: 5.55617
Sterimol/B4: 9.94727	Sterimol/L: 14.3697

Surface and Volume Properties
Accessible surface: 577.768	Positive charged surface: 348.275	Negative charged surface: 229.493	Volume: 329.25
Hydrophobic surface: 539.108	Hydrophilic surface: 38.66

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

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.