MMsINC Database Search


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MMsINC code: MMs00665862

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1N=C(CC1C(=O)NCCc1ccccc1)c1ccccc1O

InChI:

InChI=1/C18H18N2O3/c21-16-9-5-4-8-14(16)15-12-17(23-20-15)18(22)19-11-10-13-6-2-1-3-7-13/h1-9,17,21H,10-12H2,(H,19,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5729 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.58809	SlogP: 2.24407	Reactive groups: 0

Topological Properties
Globularity: 0.0701645	Sterimol/B1: 3.30239	Sterimol/B2: 3.46065	Sterimol/B3: 4.25932
Sterimol/B4: 6.45033	Sterimol/L: 16.7464

Surface and Volume Properties
Accessible surface: 584.45	Positive charged surface: 343.388	Negative charged surface: 241.062	Volume: 299.5
Hydrophobic surface: 456.449	Hydrophilic surface: 128.001

Pharmacophoric Properties
Hydrogen bond donors: 2	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.