MMsINC Database Search


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MMsINC code: MMs02819331

Type: Neutral
Formula: C₁₈H₁₇N

SMILES:

n1(c2c(cccc2)c(C(=C)c2ccccc2)c1C)C

InChI:

InChI=1/C18H17N/c1-13(15-9-5-4-6-10-15)18-14(2)19(3)17-12-8-7-11-16(17)18/h4-12H,1H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5788 kcal/mol

Physical Properties
Molecular Weight: 247.341 g/mol	logS: -4.44291	SlogP: 4.72471	Reactive groups: 0

Topological Properties
Globularity: 0.177833	Sterimol/B1: 2.18378	Sterimol/B2: 4.07018	Sterimol/B3: 4.10187
Sterimol/B4: 8.33559	Sterimol/L: 12.597

Surface and Volume Properties
Accessible surface: 489.207	Positive charged surface: 284.676	Negative charged surface: 199.566	Volume: 270.5
Hydrophobic surface: 460.798	Hydrophilic surface: 28.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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.