MMsINC Database Search


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MMsINC code: MMs02209109

Type: Tautomer
Formula: C₁₉H₂₂N₂

SMILES:

n1c2c(cccc2)c(N)cc1C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C19H22N2/c20-16-8-18(21-17-4-2-1-3-15(16)17)19-9-12-5-13(10-19)7-14(6-12)11-19/h1-4,8,12-14H,5-7,9-11H2,(H2,20,21)/t12-,13+,14-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5285 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -5.3982	SlogP: 4.2848	Reactive groups: 0

Topological Properties
Globularity: 0.0983094	Sterimol/B1: 3.76277	Sterimol/B2: 3.86943	Sterimol/B3: 3.87185
Sterimol/B4: 5.6567	Sterimol/L: 14.1347

Surface and Volume Properties
Accessible surface: 494.815	Positive charged surface: 353.69	Negative charged surface: 135.59	Volume: 283
Hydrophobic surface: 433.074	Hydrophilic surface: 61.741

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:

MMs02209108
NANOSIN-ZINC04661454