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MMsINC code: MMs02196285

Type: Tautomer
Formula: C₁₄H₁₆N₂

SMILES:

n12CCCCc1ncc2-c1ccc(cc1)C

InChI:

InChI=1/C14H16N2/c1-11-5-7-12(8-6-11)13-10-15-14-4-2-3-9-16(13)14/h5-8,10H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4003 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -3.17144	SlogP: 3.46119	Reactive groups: 0

Topological Properties
Globularity: 0.0313727	Sterimol/B1: 2.85552	Sterimol/B2: 3.08112	Sterimol/B3: 3.29513
Sterimol/B4: 5.51383	Sterimol/L: 13.7391

Surface and Volume Properties
Accessible surface: 437.487	Positive charged surface: 308.274	Negative charged surface: 129.213	Volume: 222.875
Hydrophobic surface: 412.992	Hydrophilic surface: 24.495

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02196284
NANOSIN-ZINC01509472