MMsINC Database Search


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MMsINC code: MMs00874711

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CCC)c1ccc(cc1)-c1nc(OCC=C)c2c(n1)cccc2

InChI:

InChI=1/C20H20N2O2/c1-3-13-23-16-11-9-15(10-12-16)19-21-18-8-6-5-7-17(18)20(22-19)24-14-4-2/h4-12H,2-3,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.463 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -6.25731	SlogP: 4.6504	Reactive groups: 0

Topological Properties
Globularity: 0.0099759	Sterimol/B1: 2.55916	Sterimol/B2: 2.65107	Sterimol/B3: 6.24845
Sterimol/B4: 6.79159	Sterimol/L: 17.9626

Surface and Volume Properties
Accessible surface: 628.538	Positive charged surface: 383.54	Negative charged surface: 233.619	Volume: 327.875
Hydrophobic surface: 501.6	Hydrophilic surface: 126.938

Pharmacophoric Properties
Hydrogen bond donors: 0	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.