MMsINC Database Search


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MMsINC code: MMs00122197

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)Nc1cc(ccc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6236 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.7922	SlogP: 3.65942	Reactive groups: 0

Topological Properties
Globularity: 0.0215462	Sterimol/B1: 2.28746	Sterimol/B2: 2.74635	Sterimol/B3: 2.95281
Sterimol/B4: 8.99516	Sterimol/L: 16.9979

Surface and Volume Properties
Accessible surface: 594.339	Positive charged surface: 357.622	Negative charged surface: 236.716	Volume: 326.625
Hydrophobic surface: 482.016	Hydrophilic surface: 112.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.