MMsINC Database Search


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MMsINC code: MMs02259462

Type: Neutral
Formula: C₂₀H₁₅N

SMILES:

Nc1ccc2c(cccc2)c1-c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H15N/c21-19-13-12-15-7-2-4-10-17(15)20(19)18-11-5-8-14-6-1-3-9-16(14)18/h1-13H,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8937 kcal/mol

Physical Properties
Molecular Weight: 269.347 g/mol	logS: -7.2879	SlogP: 5.2422	Reactive groups: 0

Topological Properties
Globularity: 0.284499	Sterimol/B1: 2.95951	Sterimol/B2: 4.38867	Sterimol/B3: 5.95212
Sterimol/B4: 7.08395	Sterimol/L: 12.8883

Surface and Volume Properties
Accessible surface: 491.858	Positive charged surface: 269.77	Negative charged surface: 210.549	Volume: 277.75
Hydrophobic surface: 445.832	Hydrophilic surface: 46.026

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: 1

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Ions/Tautomers related molecules: no related molecules available.