MMsINC Database Search


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MMsINC code: MMs00115838

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=Cc1c2c(n(CC(=O)N3CCc4c(C3)cccc4)c1C)cccc2

InChI:

InChI=1/C21H20N2O2/c1-15-19(14-24)18-8-4-5-9-20(18)23(15)13-21(25)22-11-10-16-6-2-3-7-17(16)12-22/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8251 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -3.90664	SlogP: 3.87989	Reactive groups: 1

Topological Properties
Globularity: 0.107367	Sterimol/B1: 1.98557	Sterimol/B2: 3.73321	Sterimol/B3: 4.62564
Sterimol/B4: 8.55296	Sterimol/L: 16.5057

Surface and Volume Properties
Accessible surface: 585.316	Positive charged surface: 348.183	Negative charged surface: 231.569	Volume: 328.75
Hydrophobic surface: 505.419	Hydrophilic surface: 79.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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.