MMsINC Database Search


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MMsINC code: MMs02844715

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

o1c2c(nc1-c1ccccc1)cc(cc2)C(CN)C

InChI:

InChI=1/C16H16N2O/c1-11(10-17)13-7-8-15-14(9-13)18-16(19-15)12-5-3-2-4-6-12/h2-9,11H,10,17H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3527 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.62871	SlogP: 3.557	Reactive groups: 0

Topological Properties
Globularity: 0.0372969	Sterimol/B1: 2.38239	Sterimol/B2: 4.04546	Sterimol/B3: 4.45154
Sterimol/B4: 4.85292	Sterimol/L: 16.7757

Surface and Volume Properties
Accessible surface: 503.112	Positive charged surface: 324.657	Negative charged surface: 178.454	Volume: 257.5
Hydrophobic surface: 383.984	Hydrophilic surface: 119.128

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

MMs02844716
PUBCHEM-ZINC02003047