MMsINC Database Search


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MMsINC code: MMs00893309

Type: Tautomer
Formula: C₁₆H₁₈N₂

SMILES:

N1Cc2c(NCC1Cc1ccccc1)cccc2

InChI:

InChI=1/C16H18N2/c1-2-6-13(7-3-1)10-15-12-18-16-9-5-4-8-14(16)11-17-15/h1-9,15,17-18H,10-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6256 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -2.90005	SlogP: 3.07937	Reactive groups: 0

Topological Properties
Globularity: 0.0730027	Sterimol/B1: 2.99918	Sterimol/B2: 3.24494	Sterimol/B3: 3.80463
Sterimol/B4: 5.35453	Sterimol/L: 14.7749

Surface and Volume Properties
Accessible surface: 477.219	Positive charged surface: 315.387	Negative charged surface: 161.832	Volume: 252.25
Hydrophobic surface: 428.301	Hydrophilic surface: 48.918

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00893308
CHEMDIV-ZINC02929172