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MMsINC code: MMs02604767

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

OC(=O)CCc1c(nc2c(cccc2)c1NCc1ccccc1)C

InChI:

InChI=1/C20H20N2O2/c1-14-16(11-12-19(23)24)20(17-9-5-6-10-18(17)22-14)21-13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.653 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.76396	SlogP: 4.43889	Reactive groups: 0

Topological Properties
Globularity: 0.078328	Sterimol/B1: 2.57164	Sterimol/B2: 4.5031	Sterimol/B3: 5.34265
Sterimol/B4: 8.24505	Sterimol/L: 14.2544

Surface and Volume Properties
Accessible surface: 566.931	Positive charged surface: 321.205	Negative charged surface: 241.986	Volume: 319.375
Hydrophobic surface: 442.83	Hydrophilic surface: 124.101

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02604768
OTAVA-ZINC05610211