MMsINC Database Search


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MMsINC code: MMs00549373

Type: Neutral
Formula: C₂₈H₂₁N

SMILES:

n1cc/2c(cc1\C=C\c1ccccc1)-c1c(cc(cc1)C)\C\2=C/c1ccccc1

InChI:

InChI=1/C28H21N/c1-20-12-15-24-25(16-20)26(17-22-10-6-3-7-11-22)28-19-29-23(18-27(24)28)14-13-21-8-4-2-5-9-21/h2-19H,1H3/b14-13+,26-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.123 kcal/mol

Physical Properties
Molecular Weight: 371.483 g/mol	logS: -8.11996	SlogP: 6.94701	Reactive groups: 0

Topological Properties
Globularity: 0.0183498	Sterimol/B1: 2.94491	Sterimol/B2: 3.19523	Sterimol/B3: 3.41961
Sterimol/B4: 10.9768	Sterimol/L: 18.757

Surface and Volume Properties
Accessible surface: 666.818	Positive charged surface: 365.733	Negative charged surface: 290.607	Volume: 387.875
Hydrophobic surface: 652.705	Hydrophilic surface: 14.113

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.