MMsINC Database Search


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MMsINC code: MMs00407037

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(O)Cn1c2c(nc1C(O)C)cccc2)c1ccccc1C

InChI:

InChI=1/C19H22N2O3/c1-13-7-3-6-10-18(13)24-12-15(23)11-21-17-9-5-4-8-16(17)20-19(21)14(2)22/h3-10,14-15,22-23H,11-12H2,1-2H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3667 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.43129	SlogP: 3.19982	Reactive groups: 0

Topological Properties
Globularity: 0.105604	Sterimol/B1: 2.14413	Sterimol/B2: 4.99436	Sterimol/B3: 6.49158
Sterimol/B4: 6.7288	Sterimol/L: 16.4542

Surface and Volume Properties
Accessible surface: 604.344	Positive charged surface: 370.563	Negative charged surface: 233.781	Volume: 326
Hydrophobic surface: 491.435	Hydrophilic surface: 112.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.