MMsINC Database Search


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MMsINC code: MMs00285696

Type: Neutral
Formula: C₁₈H₁₇N

SMILES:

[nH]1c(C)c(c(-c2ccccc2)c1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4228 kcal/mol

Physical Properties
Molecular Weight: 247.341 g/mol	logS: -5.30764	SlogP: 4.96554	Reactive groups: 0

Topological Properties
Globularity: 0.179956	Sterimol/B1: 2.55114	Sterimol/B2: 3.13315	Sterimol/B3: 3.77583
Sterimol/B4: 7.5376	Sterimol/L: 10.8373

Surface and Volume Properties
Accessible surface: 490.509	Positive charged surface: 295.124	Negative charged surface: 195.385	Volume: 268
Hydrophobic surface: 456.566	Hydrophilic surface: 33.943

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.