MMsINC Database Search


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MMsINC code: MMs00597467

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

Oc1ccc(cc1)C1N(N=C(C1)C)c1ccccc1

InChI:

InChI=1/C16H16N2O/c1-12-11-16(13-7-9-15(19)10-8-13)18(17-12)14-5-3-2-4-6-14/h2-10,16,19H,11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6959 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.05746	SlogP: 3.815	Reactive groups: 0

Topological Properties
Globularity: 0.219198	Sterimol/B1: 2.10643	Sterimol/B2: 3.64113	Sterimol/B3: 4.22357
Sterimol/B4: 10.0741	Sterimol/L: 12.0658

Surface and Volume Properties
Accessible surface: 489.366	Positive charged surface: 305.285	Negative charged surface: 184.081	Volume: 260.625
Hydrophobic surface: 423.609	Hydrophilic surface: 65.757

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.