MMsINC Database Search


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MMsINC code: MMs00271968

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)CCC#N

InChI:

InChI=1/C16H16N2O/c1-11-6-7-14-13(10-11)12-4-2-5-15(19)16(12)18(14)9-3-8-17/h6-7,10H,2-5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6363 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.02739	SlogP: 3.64877	Reactive groups: 0

Topological Properties
Globularity: 0.0635102	Sterimol/B1: 2.66415	Sterimol/B2: 3.07402	Sterimol/B3: 5.24417
Sterimol/B4: 7.29658	Sterimol/L: 12.1891

Surface and Volume Properties
Accessible surface: 484.034	Positive charged surface: 301.41	Negative charged surface: 176.995	Volume: 256.25
Hydrophobic surface: 369.583	Hydrophilic surface: 114.451

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

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.