MMsINC Database Search


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MMsINC code: MMs03678770

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)Cc1c2c(ccc1)cccc2)CO

InChI:

InChI=1/C19H22N2O4/c22-13-17(19(24)21-8-10-25-11-9-21)20-18(23)12-15-6-3-5-14-4-1-2-7-16(14)15/h1-7,17,22H,8-13H2,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.618 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.62588	SlogP: 0.71817	Reactive groups: 0

Topological Properties
Globularity: 0.0848441	Sterimol/B1: 2.48716	Sterimol/B2: 3.76433	Sterimol/B3: 4.08534
Sterimol/B4: 8.49366	Sterimol/L: 15.7218

Surface and Volume Properties
Accessible surface: 604.512	Positive charged surface: 418.467	Negative charged surface: 177.89	Volume: 327.5
Hydrophobic surface: 490.12	Hydrophilic surface: 114.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.