MMsINC Database Search


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MMsINC code: MMs02430575

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7101 kcal/mol

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

Topological Properties
Globularity: 0.0874385	Sterimol/B1: 3.0762	Sterimol/B2: 3.27251	Sterimol/B3: 4.58991
Sterimol/B4: 5.95787	Sterimol/L: 15.5592

Surface and Volume Properties
Accessible surface: 518.956	Positive charged surface: 333.822	Negative charged surface: 185.134	Volume: 268.125
Hydrophobic surface: 438.179	Hydrophilic surface: 80.777

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.