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MMsINC code: MMs00932824

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C21H20N2O3/c24-20(15-6-1-2-7-16(15)21(25)26)22-12-13-9-10-19-17(11-13)14-5-3-4-8-18(14)23-19/h1-2,6-7,9-11,23H,3-5,8,12H2,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.738 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.64702	SlogP: 3.94124	Reactive groups: 0

Topological Properties
Globularity: 0.0901155	Sterimol/B1: 2.29921	Sterimol/B2: 4.3983	Sterimol/B3: 5.91883
Sterimol/B4: 6.01558	Sterimol/L: 16.7557

Surface and Volume Properties
Accessible surface: 616.322	Positive charged surface: 407.104	Negative charged surface: 203.737	Volume: 334
Hydrophobic surface: 465.736	Hydrophilic surface: 150.586

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00932825
CHEMDIV-ZINC04266027