MMsINC Database Search


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MMsINC code: MMs00528777

Type: Neutral
Formula: C₂₇H₁₈N₂

SMILES:

n1(\N=C\c2c3c(cc4c2cccc4)cccc3)c2c(c3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.569 kcal/mol

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

Topological Properties
Globularity: 0.227159	Sterimol/B1: 2.45669	Sterimol/B2: 4.38859	Sterimol/B3: 6.73544
Sterimol/B4: 9.40865	Sterimol/L: 15.0982

Surface and Volume Properties
Accessible surface: 639.035	Positive charged surface: 309.072	Negative charged surface: 298.056	Volume: 374
Hydrophobic surface: 635.689	Hydrophilic surface: 3.346

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.