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MMsINC code: MMs00433597

Type: Tautomer
Formula: C₁₄H₁₆N₂

SMILES:

n1c2c(CCCC2)c(N)c2cc(ccc12)C

InChI:

InChI=1/C14H16N2/c1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4422 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -3.25703	SlogP: 3.00416	Reactive groups: 0

Topological Properties
Globularity: 0.0297085	Sterimol/B1: 2.9415	Sterimol/B2: 2.96376	Sterimol/B3: 3.88766
Sterimol/B4: 5.06304	Sterimol/L: 13.3223

Surface and Volume Properties
Accessible surface: 427.442	Positive charged surface: 292.877	Negative charged surface: 129.255	Volume: 222.375
Hydrophobic surface: 368.34	Hydrophilic surface: 59.102

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:

MMs00433596
ASINEX-ZINC05005051