MMsINC Database Search


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MMsINC code: MMs01821459

Type: Neutral
Formula: C₂₇H₁₈N₂

SMILES:

n1(\N=C\c2c3c(cc4c(c3)cccc4)ccc2)c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C27H18N2/c1-2-9-20-17-25-21(16-19(20)8-1)10-7-11-22(25)18-28-29-26-14-5-3-12-23(26)24-13-4-6-15-27(24)29/h1-18H/b28-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.002 kcal/mol

Physical Properties
Molecular Weight: 370.455 g/mol	logS: -9.17837	SlogP: 6.9831	Reactive groups: 0

Topological Properties
Globularity: 0.220773	Sterimol/B1: 2.86791	Sterimol/B2: 4.67822	Sterimol/B3: 6.58426
Sterimol/B4: 9.11614	Sterimol/L: 15.392

Surface and Volume Properties
Accessible surface: 652.707	Positive charged surface: 318.54	Negative charged surface: 301.599	Volume: 376.25
Hydrophobic surface: 648.5	Hydrophilic surface: 4.207

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.