MMsINC Database Search


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MMsINC code: MMs02759429

Type: Neutral
Formula: C₁₈H₁₇N

SMILES:

[nH]1c2c(cc1C(=C(C)C)c1ccccc1)cccc2

InChI:

InChI=1/C18H17N/c1-13(2)18(14-8-4-3-5-9-14)17-12-15-10-6-7-11-16(15)19-17/h3-12,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3715 kcal/mol

Physical Properties
Molecular Weight: 247.341 g/mol	logS: -4.73578	SlogP: 4.82689	Reactive groups: 0

Topological Properties
Globularity: 0.13941	Sterimol/B1: 2.1661	Sterimol/B2: 3.48259	Sterimol/B3: 3.95933
Sterimol/B4: 7.6265	Sterimol/L: 13.5926

Surface and Volume Properties
Accessible surface: 507.306	Positive charged surface: 293.375	Negative charged surface: 207.803	Volume: 267.625
Hydrophobic surface: 489.08	Hydrophilic surface: 18.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.