MMsINC Database Search


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MMsINC code: MMs02818896

Type: Neutral
Formula: C₂₀H₁₂N₂

SMILES:

n1c2c(c3c(cccc3)c1)cc1ncc3c(c1c2)cccc3

InChI:

InChI=1/C20H12N2/c1-3-7-15-13(5-1)11-21-19-10-18-16-8-4-2-6-14(16)12-22-20(18)9-17(15)19/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7909 kcal/mol

Physical Properties
Molecular Weight: 280.33 g/mol	logS: -6.31772	SlogP: 5.0894	Reactive groups: 0

Topological Properties
Globularity: 7.04081e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.10016	Sterimol/B3: 4.3412
Sterimol/B4: 4.89265	Sterimol/L: 16.3603

Surface and Volume Properties
Accessible surface: 497.802	Positive charged surface: 267.142	Negative charged surface: 197.446	Volume: 273.625
Hydrophobic surface: 455.842	Hydrophilic surface: 41.96

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.