MMsINC Database Search


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MMsINC code: MMs00650327

Type: Tautomer
Formula: C₂₀H₂₀N₂

SMILES:

n1c2c(CCC2)c(NCCc2ccccc2)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.418 kcal/mol

Physical Properties
Molecular Weight: 288.394 g/mol	logS: -4.17284	SlogP: 4.37801	Reactive groups: 0

Topological Properties
Globularity: 0.091212	Sterimol/B1: 2.14075	Sterimol/B2: 4.80075	Sterimol/B3: 5.90664
Sterimol/B4: 6.06832	Sterimol/L: 14.2704

Surface and Volume Properties
Accessible surface: 552.201	Positive charged surface: 344.368	Negative charged surface: 203.117	Volume: 304
Hydrophobic surface: 514.645	Hydrophilic surface: 37.556

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:

MMs00650326
CHEMBRIDGE-ZINC00991587