MMsINC Database Search


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MMsINC code: MMs02642516

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

o1cc(c2c1ccc(O)c2CN(CC)CC)C(=O)c1ccccc1

InChI:

InChI=1/C20H21NO3/c1-3-21(4-2)12-15-17(22)10-11-18-19(15)16(13-24-18)20(23)14-8-6-5-7-9-14/h5-11,13,22H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0216 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.06694	SlogP: 4.4776	Reactive groups: 0

Topological Properties
Globularity: 0.258828	Sterimol/B1: 2.51291	Sterimol/B2: 4.28584	Sterimol/B3: 4.57957
Sterimol/B4: 8.20928	Sterimol/L: 12.4256

Surface and Volume Properties
Accessible surface: 529.654	Positive charged surface: 326.69	Negative charged surface: 202.028	Volume: 321.5
Hydrophobic surface: 425.447	Hydrophilic surface: 104.207

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

MMs02642517
PUBCHEM-ZINC00227249