MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02279241

Type: Tautomer
Formula: C₁₆H₁₆N₂

SMILES:

[nH]1c2cc(C)c(cc2nc1Cc1ccccc1)C

InChI:

InChI=1/C16H16N2/c1-11-8-14-15(9-12(11)2)18-16(17-14)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4216 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.38717	SlogP: 3.77051	Reactive groups: 0

Topological Properties
Globularity: 0.080634	Sterimol/B1: 3.24746	Sterimol/B2: 3.36379	Sterimol/B3: 4.45724
Sterimol/B4: 5.18298	Sterimol/L: 14.0874

Surface and Volume Properties
Accessible surface: 488.986	Positive charged surface: 300.814	Negative charged surface: 188.171	Volume: 250.5
Hydrophobic surface: 450.924	Hydrophilic surface: 38.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02279240
NCID-ZINC01635517