MMsINC Database Search


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MMsINC code: MMs00396667

Type: Neutral
Formula: C₂₁H₁₄N₂

SMILES:

n1c2c(cccc2)c(-n2c3c(cccc3)cc2)c2c1cccc2

InChI:

InChI=1/C21H14N2/c1-6-12-20-15(7-1)13-14-23(20)21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.06 kcal/mol

Physical Properties
Molecular Weight: 294.357 g/mol	logS: -5.82787	SlogP: 5.3319	Reactive groups: 0

Topological Properties
Globularity: 0.202044	Sterimol/B1: 3.33329	Sterimol/B2: 5.74511	Sterimol/B3: 6.03045
Sterimol/B4: 6.03326	Sterimol/L: 12.6708

Surface and Volume Properties
Accessible surface: 520.308	Positive charged surface: 276.903	Negative charged surface: 234.662	Volume: 296.25
Hydrophobic surface: 485.855	Hydrophilic surface: 34.453

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.