MMsINC Database Search


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MMsINC code: MMs00852447

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccccc1C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C18H18N2O2/c1-22-17-9-5-3-7-15(17)18(21)19-11-13-20-12-10-14-6-2-4-8-16(14)20/h2-10,12H,11,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6159 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.55964	SlogP: 3.3463	Reactive groups: 0

Topological Properties
Globularity: 0.0817647	Sterimol/B1: 2.44256	Sterimol/B2: 3.30166	Sterimol/B3: 5.28331
Sterimol/B4: 7.01266	Sterimol/L: 16.5693

Surface and Volume Properties
Accessible surface: 566.722	Positive charged surface: 359.464	Negative charged surface: 201.709	Volume: 296.625
Hydrophobic surface: 510.187	Hydrophilic surface: 56.535

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.