MMsINC Database Search


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MMsINC code: MMs01250297

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(CCNC(=O)Cc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C20H19NO2/c22-20(21-13-14-23-18-10-2-1-3-11-18)15-17-9-6-8-16-7-4-5-12-19(16)17/h1-12H,13-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3694 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.31508	SlogP: 3.57747	Reactive groups: 0

Topological Properties
Globularity: 0.037342	Sterimol/B1: 2.68083	Sterimol/B2: 4.10323	Sterimol/B3: 4.31622
Sterimol/B4: 5.22432	Sterimol/L: 17.9632

Surface and Volume Properties
Accessible surface: 601.62	Positive charged surface: 356.812	Negative charged surface: 235.386	Volume: 310.375
Hydrophobic surface: 560.368	Hydrophilic surface: 41.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.