MMsINC Database Search


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MMsINC code: MMs02382825

Type: Neutral
Formula: C₁₈H₁₅N

SMILES:

n1cc(ccc1)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0384 kcal/mol

Physical Properties
Molecular Weight: 245.325 g/mol	logS: -3.57213	SlogP: 4.2618	Reactive groups: 0

Topological Properties
Globularity: 0.243005	Sterimol/B1: 3.37224	Sterimol/B2: 4.18719	Sterimol/B3: 4.32099
Sterimol/B4: 7.36724	Sterimol/L: 11.3389

Surface and Volume Properties
Accessible surface: 473.347	Positive charged surface: 281.346	Negative charged surface: 192.001	Volume: 258.5
Hydrophobic surface: 456.724	Hydrophilic surface: 16.623

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.