MMsINC Database Search


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MMsINC code: MMs00077462

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CN1CCN(CC1)C

InChI:

InChI=1/C19H20N2O3/c1-20-8-10-21(11-9-20)12-16-17(22)7-6-14-13-4-2-3-5-15(13)19(23)24-18(14)16/h2-7,22H,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.802 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.24779	SlogP: 2.6056	Reactive groups: 0

Topological Properties
Globularity: 0.0830341	Sterimol/B1: 2.43272	Sterimol/B2: 2.74617	Sterimol/B3: 4.70945
Sterimol/B4: 7.78217	Sterimol/L: 15.4583

Surface and Volume Properties
Accessible surface: 542.021	Positive charged surface: 379.222	Negative charged surface: 152.274	Volume: 310.75
Hydrophobic surface: 449.877	Hydrophilic surface: 92.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00077463
ASINEX-ZINC00116765