MMsINC Database Search


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MMsINC code: MMs03449470

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

n1cc(\N=C\c2ccc(cc2)C)cc2c1cccc2

InChI:

InChI=1/C17H14N2/c1-13-6-8-14(9-7-13)11-18-16-10-15-4-2-3-5-17(15)19-12-16/h2-12H,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5947 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -4.37208	SlogP: 4.29382	Reactive groups: 0

Topological Properties
Globularity: 0.0171461	Sterimol/B1: 2.74413	Sterimol/B2: 2.7737	Sterimol/B3: 3.46838
Sterimol/B4: 4.18066	Sterimol/L: 17.278

Surface and Volume Properties
Accessible surface: 507.373	Positive charged surface: 298.704	Negative charged surface: 202.921	Volume: 256.125
Hydrophobic surface: 470.193	Hydrophilic surface: 37.18

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.