MMsINC Database Search


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MMsINC code: MMs01030433

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CCNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cccc2)C

InChI:

InChI=1/C20H22N2O3/c1-25-12-11-21-13-17-16-9-5-6-10-18(16)22(19(17)20(23)24)14-15-7-3-2-4-8-15/h2-10,21H,11-14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2779 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.34215	SlogP: 3.6566	Reactive groups: 0

Topological Properties
Globularity: 0.0908796	Sterimol/B1: 2.35453	Sterimol/B2: 3.82215	Sterimol/B3: 5.09777
Sterimol/B4: 7.76794	Sterimol/L: 16.7527

Surface and Volume Properties
Accessible surface: 605.734	Positive charged surface: 415.055	Negative charged surface: 186.371	Volume: 337.875
Hydrophobic surface: 508.409	Hydrophilic surface: 97.325

Pharmacophoric Properties
Hydrogen bond donors: 3	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.