MMsINC Database Search


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MMsINC code: MMs03189753

Type: Neutral
Formula: C₂₁H₁₆N₂

SMILES:

n1c2c(n(c1)CC1c3c(-c4c1cccc4)cccc3)cccc2

InChI:

InChI=1/C21H16N2/c1-3-9-17-15(7-1)16-8-2-4-10-18(16)19(17)13-23-14-22-20-11-5-6-12-21(20)23/h1-12,14,19H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9353 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -5.9513	SlogP: 5.1152	Reactive groups: 0

Topological Properties
Globularity: 0.0557041	Sterimol/B1: 2.86429	Sterimol/B2: 3.42091	Sterimol/B3: 3.52001
Sterimol/B4: 8.0642	Sterimol/L: 14.619

Surface and Volume Properties
Accessible surface: 523.671	Positive charged surface: 283.017	Negative charged surface: 230.639	Volume: 297
Hydrophobic surface: 497.942	Hydrophilic surface: 25.729

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.