MMsINC Database Search


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MMsINC code: MMs00296577

Type: Neutral
Formula: C₂₈H₂₀N₂

SMILES:

n1c2c(ccc1\C=C\c1ccc(cc1)\C=C\c1nc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C28H20N2/c1-3-7-27-23(5-1)15-19-25(29-27)17-13-21-9-11-22(12-10-21)14-18-26-20-16-24-6-2-4-8-28(24)30-26/h1-20H/b17-13+,18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.75 kcal/mol

Physical Properties
Molecular Weight: 384.482 g/mol	logS: -7.36236	SlogP: 7.1238	Reactive groups: 0

Topological Properties
Globularity: 1.42356e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10594	Sterimol/B3: 3.61607
Sterimol/B4: 4.91998	Sterimol/L: 24.6412

Surface and Volume Properties
Accessible surface: 719.659	Positive charged surface: 356.818	Negative charged surface: 351.769	Volume: 395.875
Hydrophobic surface: 681.375	Hydrophilic surface: 38.284

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.