MMsINC Database Search


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MMsINC code: MMs00022630

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

n1(c2c(cc1-c1ccccc1)cccc2)CC

InChI:

InChI=1/C16H15N/c1-2-17-15-11-7-6-10-14(15)12-16(17)13-8-4-3-5-9-13/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6128 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.29118	SlogP: 4.5946	Reactive groups: 0

Topological Properties
Globularity: 0.0329171	Sterimol/B1: 2.25209	Sterimol/B2: 2.45078	Sterimol/B3: 3.47434
Sterimol/B4: 7.13923	Sterimol/L: 13.7917

Surface and Volume Properties
Accessible surface: 442.71	Positive charged surface: 250.412	Negative charged surface: 187.351	Volume: 237.125
Hydrophobic surface: 418.999	Hydrophilic surface: 23.711

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.