MMsINC Database Search


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MMsINC code: MMs03678774

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.957 kcal/mol

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

Topological Properties
Globularity: 0.0785142	Sterimol/B1: 2.66134	Sterimol/B2: 3.97175	Sterimol/B3: 4.23442
Sterimol/B4: 7.18267	Sterimol/L: 17.0809

Surface and Volume Properties
Accessible surface: 593.128	Positive charged surface: 411.953	Negative charged surface: 173.341	Volume: 329
Hydrophobic surface: 476.018	Hydrophilic surface: 117.11

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.