MMsINC Database Search


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MMsINC code: MMs01724783

Type: Tautomer
Formula: C₁₈H₂₀N₂

SMILES:

N12C(c3c(Cc4c1cccc4)cccc3)CN(CC2)C

InChI:

InChI=1/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.864 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.28435	SlogP: 3.17937	Reactive groups: 0

Topological Properties
Globularity: 0.0889707	Sterimol/B1: 2.97084	Sterimol/B2: 3.31621	Sterimol/B3: 3.88833
Sterimol/B4: 7.93155	Sterimol/L: 12.7693

Surface and Volume Properties
Accessible surface: 484.878	Positive charged surface: 335.202	Negative charged surface: 149.676	Volume: 273.5
Hydrophobic surface: 475.929	Hydrophilic surface: 8.949

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01724782
FDA-ZINC00000504