MMsINC Database Search


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MMsINC code: MMs01871153

Type: Tautomer
Formula: C₂₀H₂₀N₂

SMILES:

n1c2c(CCCC2)c(NCc2ccccc2)c2c1cccc2

InChI:

InChI=1/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.957 kcal/mol

Physical Properties
Molecular Weight: 288.394 g/mol	logS: -4.62659	SlogP: 4.99204	Reactive groups: 0

Topological Properties
Globularity: 0.0374852	Sterimol/B1: 2.82406	Sterimol/B2: 3.01521	Sterimol/B3: 5.03046
Sterimol/B4: 7.23483	Sterimol/L: 14.3061

Surface and Volume Properties
Accessible surface: 539.143	Positive charged surface: 339.068	Negative charged surface: 195.884	Volume: 301.375
Hydrophobic surface: 502.439	Hydrophilic surface: 36.704

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01871152
IBS-ZINC03871299