MMsINC Database Search


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MMsINC code: MMs02877291

Type: Neutral
Formula: C₂₇H₂₀N₄

SMILES:

n1c2c(n(Cn3c4c(nc3-c3ccccc3)cccc4)c1-c1ccccc1)cccc2

InChI:

InChI=1/C27H20N4/c1-3-11-20(12-4-1)26-28-22-15-7-9-17-24(22)30(26)19-31-25-18-10-8-16-23(25)29-27(31)21-13-5-2-6-14-21/h1-18H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.137 kcal/mol

Physical Properties
Molecular Weight: 400.485 g/mol	logS: -8.88346	SlogP: 6.4922	Reactive groups: 0

Topological Properties
Globularity: 0.135372	Sterimol/B1: 3.58318	Sterimol/B2: 4.12417	Sterimol/B3: 4.34802
Sterimol/B4: 7.24819	Sterimol/L: 14.8431

Surface and Volume Properties
Accessible surface: 606.835	Positive charged surface: 349.313	Negative charged surface: 257.522	Volume: 392.875
Hydrophobic surface: 549.831	Hydrophilic surface: 57.004

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: 0

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Ions/Tautomers related molecules: no related molecules available.