MMsINC Database Search


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MMsINC code: MMs03923070

Type: Neutral
Formula: C₁₈H₁₇N

SMILES:

n1ccc2c(cccc2)c1CCCc1ccccc1

InChI:

InChI=1/C18H17N/c1-2-7-15(8-3-1)9-6-12-18-17-11-5-4-10-16(17)13-14-19-18/h1-5,7-8,10-11,13-14H,6,9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5898 kcal/mol

Physical Properties
Molecular Weight: 247.341 g/mol	logS: -4.53716	SlogP: 4.41004	Reactive groups: 0

Topological Properties
Globularity: 0.0927829	Sterimol/B1: 2.13895	Sterimol/B2: 4.25525	Sterimol/B3: 4.81121
Sterimol/B4: 5.60736	Sterimol/L: 14.5083

Surface and Volume Properties
Accessible surface: 506.929	Positive charged surface: 301.851	Negative charged surface: 194.82	Volume: 266.125
Hydrophobic surface: 497.33	Hydrophilic surface: 9.599

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.