MMsINC Database Search


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MMsINC code: MMs02313370

Type: Neutral
Formula: C₂₈H₂₀N₂

SMILES:

Nc1cc(C#Cc2ccccc2)c(cc1)-c1ccc(N)cc1C#Cc1ccccc1

InChI:

InChI=1/C28H20N2/c29-25-15-17-27(23(19-25)13-11-21-7-3-1-4-8-21)28-18-16-26(30)20-24(28)14-12-22-9-5-2-6-10-22/h1-10,15-20H,29-30H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1611 kcal/mol

Physical Properties
Molecular Weight: 384.482 g/mol	logS: -8.59242	SlogP: 5.31762	Reactive groups: 0

Topological Properties
Globularity: 0.503645	Sterimol/B1: 2.30082	Sterimol/B2: 2.92637	Sterimol/B3: 7.40706
Sterimol/B4: 9.31222	Sterimol/L: 12.6149

Surface and Volume Properties
Accessible surface: 686.872	Positive charged surface: 393.671	Negative charged surface: 291.817	Volume: 400.625
Hydrophobic surface: 564.964	Hydrophilic surface: 121.908

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: 1

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Ions/Tautomers related molecules: no related molecules available.