MMsINC Database Search


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MMsINC code: MMs02271202

Type: Neutral
Formula: C₂₈H₂₈N₂

SMILES:

n1c(cc(nc1C(C(C)(C)c1ccccc1)(C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C28H28N2/c1-27(2,23-18-12-7-13-19-23)28(3,4)26-29-24(21-14-8-5-9-15-21)20-25(30-26)22-16-10-6-11-17-22/h5-20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.223 kcal/mol

Physical Properties
Molecular Weight: 392.546 g/mol	logS: -8.2083	SlogP: 7.066	Reactive groups: 0

Topological Properties
Globularity: 0.164044	Sterimol/B1: 2.28743	Sterimol/B2: 4.38278	Sterimol/B3: 6.77249
Sterimol/B4: 8.67424	Sterimol/L: 15.7644

Surface and Volume Properties
Accessible surface: 637.126	Positive charged surface: 354.474	Negative charged surface: 273.771	Volume: 414.75
Hydrophobic surface: 567.5	Hydrophilic surface: 69.626

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: 1

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Ions/Tautomers related molecules: no related molecules available.