MMsINC Database Search


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MMsINC code: MMs02044426

Type: Tautomer
Formula: C₂₀H₂₂N₂

SMILES:

n1c2c(cc(cc2C)C)c(NCCc2ccccc2)cc1C

InChI:

InChI=1/C20H22N2/c1-14-11-15(2)20-18(12-14)19(13-16(3)22-20)21-10-9-17-7-5-4-6-8-17/h4-8,11-13H,9-10H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7255 kcal/mol

Physical Properties
Molecular Weight: 290.41 g/mol	logS: -4.54703	SlogP: 4.81463	Reactive groups: 0

Topological Properties
Globularity: 0.0440187	Sterimol/B1: 2.02571	Sterimol/B2: 3.61693	Sterimol/B3: 3.61805
Sterimol/B4: 9.42759	Sterimol/L: 17.1252

Surface and Volume Properties
Accessible surface: 589.468	Positive charged surface: 371.197	Negative charged surface: 212.96	Volume: 314.5
Hydrophobic surface: 568.951	Hydrophilic surface: 20.517

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:

MMs02044425
IFLAB-ZINC04340615