MMsINC Database Search


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MMsINC code: MMs02746428

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O1N=C(N(C)C1(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16N2O/c1-16(14-11-7-4-8-12-14)18(2)15(17-19-16)13-9-5-3-6-10-13/h3-12H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.648 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.95248	SlogP: 3.4946	Reactive groups: 0

Topological Properties
Globularity: 0.148481	Sterimol/B1: 2.09866	Sterimol/B2: 2.46307	Sterimol/B3: 5.72367
Sterimol/B4: 5.75059	Sterimol/L: 14.1238

Surface and Volume Properties
Accessible surface: 475.15	Positive charged surface: 268.476	Negative charged surface: 206.674	Volume: 258.25
Hydrophobic surface: 421.101	Hydrophilic surface: 54.049

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