MMsINC Database Search


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MMsINC code: MMs02221374

Type: Neutral
Formula: C₂₈H₂₀N₂

SMILES:

[nH]1c2c(cccc2)c(-c2c3c([nH]c2-c2ccccc2)cccc3)c1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5636 kcal/mol

Physical Properties
Molecular Weight: 384.482 g/mol	logS: -9.18142	SlogP: 7.6502	Reactive groups: 0

Topological Properties
Globularity: 0.638038	Sterimol/B1: 2.18022	Sterimol/B2: 2.78186	Sterimol/B3: 7.77099
Sterimol/B4: 8.30243	Sterimol/L: 13.0997

Surface and Volume Properties
Accessible surface: 643.124	Positive charged surface: 357.893	Negative charged surface: 283.542	Volume: 393.625
Hydrophobic surface: 602.806	Hydrophilic surface: 40.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.