MMsINC Database Search


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MMsINC code: MMs02375959

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

[nH]1c2c(cccc2)c(CC)c1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0085 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.74565	SlogP: 4.39727	Reactive groups: 0

Topological Properties
Globularity: 0.0829243	Sterimol/B1: 2.0231	Sterimol/B2: 2.51142	Sterimol/B3: 4.39998
Sterimol/B4: 7.04582	Sterimol/L: 13.7844

Surface and Volume Properties
Accessible surface: 449.08	Positive charged surface: 262.615	Negative charged surface: 182.372	Volume: 235.875
Hydrophobic surface: 404.326	Hydrophilic surface: 44.754

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.