MMsINC Database Search


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MMsINC code: MMs00536461

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

Oc1ccc(N2CC(CC2=O)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C18H18N2O3/c21-16-8-6-15(7-9-16)20-12-14(10-17(20)22)18(23)19-11-13-4-2-1-3-5-13/h1-9,14,21H,10-12H2,(H,19,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9016 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -2.84674	SlogP: 2.3279	Reactive groups: 0

Topological Properties
Globularity: 0.0709417	Sterimol/B1: 3.49491	Sterimol/B2: 3.50017	Sterimol/B3: 4.47995
Sterimol/B4: 4.62997	Sterimol/L: 18.2855

Surface and Volume Properties
Accessible surface: 570.175	Positive charged surface: 341.704	Negative charged surface: 228.471	Volume: 298.875
Hydrophobic surface: 442.4	Hydrophilic surface: 127.775

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.