MMsINC Database Search


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MMsINC code: MMs02759457

Type: Neutral
Formula: C₂₀H₁₅N

SMILES:

[nH]1c(ccc1-c1ccccc1)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15N/c1-2-7-16(8-3-1)19-12-13-20(21-19)18-11-10-15-6-4-5-9-17(15)14-18/h1-14,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7067 kcal/mol

Physical Properties
Molecular Weight: 269.347 g/mol	logS: -6.49634	SlogP: 5.5019	Reactive groups: 0

Topological Properties
Globularity: 3.55414e-07	Sterimol/B1: 2.09828	Sterimol/B2: 2.10089	Sterimol/B3: 3.65882
Sterimol/B4: 4.9286	Sterimol/L: 17.659

Surface and Volume Properties
Accessible surface: 524.254	Positive charged surface: 251.295	Negative charged surface: 262.568	Volume: 281.875
Hydrophobic surface: 502.237	Hydrophilic surface: 22.017

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.