MMsINC Database Search


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MMsINC code: MMs02647256

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(C1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H18N2O2/c21-17-12-15(14-8-4-5-9-16(14)20-17)18(22)19-11-10-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,19,22)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.562 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.52926	SlogP: 2.47127	Reactive groups: 0

Topological Properties
Globularity: 0.0852446	Sterimol/B1: 2.55889	Sterimol/B2: 4.08802	Sterimol/B3: 4.68298
Sterimol/B4: 5.60063	Sterimol/L: 16.581

Surface and Volume Properties
Accessible surface: 551.485	Positive charged surface: 323.318	Negative charged surface: 228.167	Volume: 290.375
Hydrophobic surface: 450.791	Hydrophilic surface: 100.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.