MMsINC Database Search


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MMsINC code: MMs00015406

Type: Neutral
Formula: C₁₈H₁₅N

SMILES:

n1ccccc1C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.994 kcal/mol

Physical Properties
Molecular Weight: 245.325 g/mol	logS: -3.72505	SlogP: 4.2618	Reactive groups: 0

Topological Properties
Globularity: 0.237121	Sterimol/B1: 3.38711	Sterimol/B2: 4.3256	Sterimol/B3: 4.47006
Sterimol/B4: 7.3734	Sterimol/L: 11.3485

Surface and Volume Properties
Accessible surface: 472.09	Positive charged surface: 282.99	Negative charged surface: 189.1	Volume: 258.25
Hydrophobic surface: 460.391	Hydrophilic surface: 11.699

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.