MMsINC Database Search


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MMsINC code: MMs02350062

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(Nc1ccccc1)N1C(C1C)c1ccccc1

InChI:

InChI=1/C16H16N2O/c1-12-15(13-8-4-2-5-9-13)18(12)16(19)17-14-10-6-3-7-11-14/h2-12,15H,1H3,(H,17,19)/t12-,15+,18?/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7838 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.56615	SlogP: 3.7594	Reactive groups: 1

Topological Properties
Globularity: 0.0821512	Sterimol/B1: 1.97089	Sterimol/B2: 3.5047	Sterimol/B3: 4.07379
Sterimol/B4: 8.11334	Sterimol/L: 15.629

Surface and Volume Properties
Accessible surface: 511.965	Positive charged surface: 297.513	Negative charged surface: 214.452	Volume: 260
Hydrophobic surface: 477.97	Hydrophilic surface: 33.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.