MMsINC Database Search


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MMsINC code: MMs02388914

Type: Neutral
Formula: C₁₈H₁₅N

SMILES:

n1ccc(cc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H15N/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-14,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4324 kcal/mol

Physical Properties
Molecular Weight: 245.325 g/mol	logS: -3.88558	SlogP: 4.2618	Reactive groups: 0

Topological Properties
Globularity: 0.276068	Sterimol/B1: 3.58845	Sterimol/B2: 4.33887	Sterimol/B3: 5.53288
Sterimol/B4: 6.27931	Sterimol/L: 11.9435

Surface and Volume Properties
Accessible surface: 472.348	Positive charged surface: 298.65	Negative charged surface: 173.698	Volume: 258.875
Hydrophobic surface: 456.288	Hydrophilic surface: 16.06

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.