MMsINC Database Search


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MMsINC code: MMs02430576

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1ccccc1\C=N/N=C\C1CCc2c1cccc2

InChI:

InChI=1/C17H16N2O/c20-17-8-4-2-6-15(17)12-19-18-11-14-10-9-13-5-1-3-7-16(13)14/h1-8,11-12,14,20H,9-10H2/b18-11-,19-12-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0547 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.76607	SlogP: 3.52687	Reactive groups: 0

Topological Properties
Globularity: 0.0977534	Sterimol/B1: 2.74827	Sterimol/B2: 3.43519	Sterimol/B3: 4.10735
Sterimol/B4: 6.08371	Sterimol/L: 15.3803

Surface and Volume Properties
Accessible surface: 514.189	Positive charged surface: 331.491	Negative charged surface: 182.698	Volume: 266.75
Hydrophobic surface: 430.981	Hydrophilic surface: 83.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.