MMsINC Database Search


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MMsINC code: MMs03218367

Type: Neutral
Formula: C₂₀H₁₃N

SMILES:

Nc1c2c3c4c(c1)cccc4ccc3c1c(c2)cccc1

InChI:

InChI=1/C20H13N/c21-18-11-14-6-3-5-12-8-9-16-15-7-2-1-4-13(15)10-17(18)20(16)19(12)14/h1-11H,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.802 kcal/mol

Physical Properties
Molecular Weight: 267.331 g/mol	logS: -8.06878	SlogP: 5.3194	Reactive groups: 0

Topological Properties
Globularity: 1.26362e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10061	Sterimol/B3: 5.2716
Sterimol/B4: 5.7063	Sterimol/L: 14.1856

Surface and Volume Properties
Accessible surface: 471.959	Positive charged surface: 226.93	Negative charged surface: 200.744	Volume: 268.5
Hydrophobic surface: 418.379	Hydrophilic surface: 53.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.