MMsINC Database Search


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MMsINC code: MMs02815998

Type: Neutral
Formula: C₁₉H₁₆N₂

SMILES:

[nH]1cc(c2c1cccc2)CCc1c2c(ncc1)cccc2

InChI:

InChI=1/C19H16N2/c1-3-7-18-16(5-1)14(11-12-20-18)9-10-15-13-21-19-8-4-2-6-17(15)19/h1-8,11-13,21H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0929 kcal/mol

Physical Properties
Molecular Weight: 272.351 g/mol	logS: -4.44117	SlogP: 4.50124	Reactive groups: 0

Topological Properties
Globularity: 0.023046	Sterimol/B1: 2.5971	Sterimol/B2: 2.67895	Sterimol/B3: 2.85578
Sterimol/B4: 6.96854	Sterimol/L: 14.728

Surface and Volume Properties
Accessible surface: 508.293	Positive charged surface: 295.761	Negative charged surface: 203.985	Volume: 279.5
Hydrophobic surface: 439.472	Hydrophilic surface: 68.821

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