MMsINC Database Search


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MMsINC code: MMs01822260

Type: Neutral
Formula: C₂₀H₁₅NO₂

SMILES:

O(C(=O)c1ccccc1)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C20H15NO2/c22-20(15-8-2-1-3-9-15)23-14-21-18-12-6-4-10-16(18)17-11-5-7-13-19(17)21/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2762 kcal/mol

Physical Properties
Molecular Weight: 301.345 g/mol	logS: -5.29704	SlogP: 4.8754	Reactive groups: 0

Topological Properties
Globularity: 0.11821	Sterimol/B1: 3.09597	Sterimol/B2: 5.52001	Sterimol/B3: 5.96444
Sterimol/B4: 5.96884	Sterimol/L: 14.7536

Surface and Volume Properties
Accessible surface: 565.481	Positive charged surface: 280.667	Negative charged surface: 272.334	Volume: 299.125
Hydrophobic surface: 526.135	Hydrophilic surface: 39.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.