MMsINC Database Search


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MMsINC code: MMs03283280

Type: Neutral
Formula: C₂₈H₂₀N₂

SMILES:

n1c2c(cccc2)c(c2c1cccc2)CCc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C28H20N2/c1-5-13-25-21(9-1)19(22-10-2-6-14-26(22)29-25)17-18-20-23-11-3-7-15-27(23)30-28-16-8-4-12-24(20)28/h1-16H,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.846 kcal/mol

Physical Properties
Molecular Weight: 384.482 g/mol	logS: -8.74662	SlogP: 6.87454	Reactive groups: 0

Topological Properties
Globularity: 0.018619	Sterimol/B1: 2.44093	Sterimol/B2: 2.49158	Sterimol/B3: 2.94753
Sterimol/B4: 9.61153	Sterimol/L: 14.5031

Surface and Volume Properties
Accessible surface: 624.858	Positive charged surface: 305.025	Negative charged surface: 301.117	Volume: 388.625
Hydrophobic surface: 573.999	Hydrophilic surface: 50.859

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.