MMsINC Database Search


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MMsINC code: MMs00778867

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O1CCN(CC1)c1ccc(NCc2ccccc2)cc1C(O)=O

InChI:

InChI=1/C18H20N2O3/c21-18(22)16-12-15(19-13-14-4-2-1-3-5-14)6-7-17(16)20-8-10-23-11-9-20/h1-7,12,19H,8-11,13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.833 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.13753	SlogP: 3.0999	Reactive groups: 0

Topological Properties
Globularity: 0.0682914	Sterimol/B1: 3.58646	Sterimol/B2: 3.61645	Sterimol/B3: 3.62389
Sterimol/B4: 5.80101	Sterimol/L: 17.3041

Surface and Volume Properties
Accessible surface: 569.287	Positive charged surface: 394.099	Negative charged surface: 175.188	Volume: 304.375
Hydrophobic surface: 448.757	Hydrophilic surface: 120.53

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