MMsINC Database Search


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MMsINC code: MMs03287477

Type: Neutral
Formula: C₁₉H₁₇N

SMILES:

n1c2c(cccc2)c(cc1)/C(=C(/C)\c1ccccc1)/C

InChI:

InChI=1/C19H17N/c1-14(16-8-4-3-5-9-16)15(2)17-12-13-20-19-11-7-6-10-18(17)19/h3-13H,1-2H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8457 kcal/mol

Physical Properties
Molecular Weight: 259.352 g/mol	logS: -5.5084	SlogP: 5.1854	Reactive groups: 0

Topological Properties
Globularity: 0.0934067	Sterimol/B1: 2.24322	Sterimol/B2: 3.72006	Sterimol/B3: 5.76619
Sterimol/B4: 6.19551	Sterimol/L: 14.7356

Surface and Volume Properties
Accessible surface: 498.468	Positive charged surface: 298.716	Negative charged surface: 197.212	Volume: 278.25
Hydrophobic surface: 477.312	Hydrophilic surface: 21.156

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.