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MMsINC code: MMs01176746

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O1c2cc(ccc2OC1)CCC(=O)N(Cc1cc2c(nc1)cccc2)C

InChI:

InChI=1/C21H20N2O3/c1-23(13-16-10-17-4-2-3-5-18(17)22-12-16)21(24)9-7-15-6-8-19-20(11-15)26-14-25-19/h2-6,8,10-12H,7,9,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7281 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -3.67995	SlogP: 3.82107	Reactive groups: 0

Topological Properties
Globularity: 0.0760708	Sterimol/B1: 2.26849	Sterimol/B2: 2.47348	Sterimol/B3: 5.03088
Sterimol/B4: 7.82905	Sterimol/L: 17.1456

Surface and Volume Properties
Accessible surface: 622.598	Positive charged surface: 419.652	Negative charged surface: 197.205	Volume: 337.625
Hydrophobic surface: 513.548	Hydrophilic surface: 109.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.