MMsINC Database Search


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MMsINC code: MMs01735645

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O(C)c1ccccc1C1N(c2c(N1C)cccc2)C

InChI:

InChI=1/C16H18N2O/c1-17-13-9-5-6-10-14(13)18(2)16(17)12-8-4-7-11-15(12)19-3/h4-11,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.183 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.08755	SlogP: 3.3755	Reactive groups: 0

Topological Properties
Globularity: 0.36041	Sterimol/B1: 2.39084	Sterimol/B2: 4.33253	Sterimol/B3: 5.61983
Sterimol/B4: 6.92554	Sterimol/L: 11.2427

Surface and Volume Properties
Accessible surface: 482.406	Positive charged surface: 355.908	Negative charged surface: 126.498	Volume: 264.5
Hydrophobic surface: 482.192	Hydrophilic surface: 0.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.