MMsINC Database Search


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MMsINC code: MMs00533677

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CCNC(=O)c1nc2c(cc1)cccc2)c1c(cccc1C)C

InChI:

InChI=1/C20H20N2O2/c1-14-6-5-7-15(2)19(14)24-13-12-21-20(23)18-11-10-16-8-3-4-9-17(16)22-18/h3-11H,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2959 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.43813	SlogP: 3.66044	Reactive groups: 0

Topological Properties
Globularity: 0.0304931	Sterimol/B1: 2.61899	Sterimol/B2: 3.2234	Sterimol/B3: 4.24791
Sterimol/B4: 7.2211	Sterimol/L: 16.7128

Surface and Volume Properties
Accessible surface: 584.008	Positive charged surface: 344.614	Negative charged surface: 234.493	Volume: 324.125
Hydrophobic surface: 520.211	Hydrophilic surface: 63.797

Pharmacophoric Properties
Hydrogen bond donors: 1	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.