MMsINC Database Search


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MMsINC code: MMs00656252

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)CC1Nc1ccc(cc1)C

InChI:

InChI=1/C18H18N2O2/c1-13-7-9-15(10-8-13)19-16-11-17(21)20(18(16)22)12-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3746 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.90781	SlogP: 3.00102	Reactive groups: 0

Topological Properties
Globularity: 0.106517	Sterimol/B1: 3.45777	Sterimol/B2: 3.94512	Sterimol/B3: 4.40355
Sterimol/B4: 6.49156	Sterimol/L: 15.5921

Surface and Volume Properties
Accessible surface: 545.321	Positive charged surface: 322.646	Negative charged surface: 222.675	Volume: 291.25
Hydrophobic surface: 463.99	Hydrophilic surface: 81.331

Pharmacophoric Properties
Hydrogen bond donors: 1	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.