MMsINC Database Search


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MMsINC code: MMs00173320

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)Nc1c(cccc1C)C)cccc2)C

InChI:

InChI=1/C20H20N2O3/c1-13-7-6-8-14(2)19(13)21-18(23)12-22-11-16(20(24)25-3)15-9-4-5-10-17(15)22/h4-11H,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2059 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.26789	SlogP: 3.94984	Reactive groups: 0

Topological Properties
Globularity: 0.094609	Sterimol/B1: 2.73149	Sterimol/B2: 3.2901	Sterimol/B3: 4.41763
Sterimol/B4: 8.7089	Sterimol/L: 16.0294

Surface and Volume Properties
Accessible surface: 598.494	Positive charged surface: 377.255	Negative charged surface: 215.621	Volume: 330.875
Hydrophobic surface: 526.997	Hydrophilic surface: 71.497

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.