MMsINC Database Search


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MMsINC code: MMs02376480

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OC(C(NCc1ccccc1)C#N)c1ccccc1

InChI:

InChI=1/C16H16N2O/c17-11-15(16(19)14-9-5-2-6-10-14)18-12-13-7-3-1-4-8-13/h1-10,15-16,18-19H,12H2/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8291 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.06811	SlogP: 2.76388	Reactive groups: 0

Topological Properties
Globularity: 0.0443295	Sterimol/B1: 3.43617	Sterimol/B2: 3.48092	Sterimol/B3: 3.71793
Sterimol/B4: 4.84381	Sterimol/L: 16.329

Surface and Volume Properties
Accessible surface: 505.705	Positive charged surface: 269.433	Negative charged surface: 236.272	Volume: 260.375
Hydrophobic surface: 401.905	Hydrophilic surface: 103.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.