MMsINC Database Search


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MMsINC code: MMs02094281

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1[nH]c2c(cccc2)c1-c1ccccc1

InChI:

InChI=1/C19H18N2O2/c22-19(21-10-12-23-13-11-21)18-17(14-6-2-1-3-7-14)15-8-4-5-9-16(15)20-18/h1-9,20H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1683 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.5857	SlogP: 3.3073	Reactive groups: 0

Topological Properties
Globularity: 0.184377	Sterimol/B1: 2.36244	Sterimol/B2: 3.80274	Sterimol/B3: 4.69854
Sterimol/B4: 8.0984	Sterimol/L: 14.1022

Surface and Volume Properties
Accessible surface: 517.386	Positive charged surface: 341.072	Negative charged surface: 172.314	Volume: 300.375
Hydrophobic surface: 451.193	Hydrophilic surface: 66.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.