MMsINC Database Search


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MMsINC code: MMs00456095

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C19H22N2O3/c1-14(19(23)21-9-11-24-12-10-21)20-18(22)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,14H,9-13H2,1H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2627 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.15563	SlogP: 1.74577	Reactive groups: 0

Topological Properties
Globularity: 0.0852858	Sterimol/B1: 2.27338	Sterimol/B2: 3.41376	Sterimol/B3: 4.43136
Sterimol/B4: 7.95504	Sterimol/L: 15.7738

Surface and Volume Properties
Accessible surface: 585.854	Positive charged surface: 392.977	Negative charged surface: 185.375	Volume: 320.75
Hydrophobic surface: 494.245	Hydrophilic surface: 91.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.