MMsINC Database Search


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MMsINC code: MMs00872291

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H16N2O/c22-19(18-10-9-15-6-3-4-8-17(15)20-18)21-12-11-14-5-1-2-7-16(14)13-21/h1-10H,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.716 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.11825	SlogP: 3.69967	Reactive groups: 0

Topological Properties
Globularity: 0.0540117	Sterimol/B1: 2.82083	Sterimol/B2: 3.53396	Sterimol/B3: 3.83332
Sterimol/B4: 6.67176	Sterimol/L: 14.2061

Surface and Volume Properties
Accessible surface: 505.538	Positive charged surface: 294.452	Negative charged surface: 205.701	Volume: 285.25
Hydrophobic surface: 456.339	Hydrophilic surface: 49.199

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.