MMsINC Database Search


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MMsINC code: MMs02817671

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n12CCCc3c1c(nc2-c1cc2c(cc1)cccc2)ccc3

InChI:

InChI=1/C20H16N2/c1-2-6-16-13-17(11-10-14(16)5-1)20-21-18-9-3-7-15-8-4-12-22(20)19(15)18/h1-3,5-7,9-11,13H,4,8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1424 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -6.64777	SlogP: 5.06907	Reactive groups: 0

Topological Properties
Globularity: 0.0193255	Sterimol/B1: 2.45886	Sterimol/B2: 3.3489	Sterimol/B3: 4.51657
Sterimol/B4: 5.20576	Sterimol/L: 15.7752

Surface and Volume Properties
Accessible surface: 514.81	Positive charged surface: 302.25	Negative charged surface: 202.162	Volume: 286.25
Hydrophobic surface: 493.647	Hydrophilic surface: 21.163

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.