MMsINC Database Search


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MMsINC code: MMs02285792

Type: Tautomer
Formula: C₁₆H₂₀N₂

SMILES:

[nH]1cc(c2c1cccc2)CCN1CC(=CCC1)C

InChI:

InChI=1/C16H20N2/c1-13-5-4-9-18(12-13)10-8-14-11-17-16-7-3-2-6-15(14)16/h2-3,5-7,11,17H,4,8-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3867 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -2.16123	SlogP: 3.36237	Reactive groups: 0

Topological Properties
Globularity: 0.0751767	Sterimol/B1: 2.514	Sterimol/B2: 2.55663	Sterimol/B3: 4.45279
Sterimol/B4: 6.43676	Sterimol/L: 14.627

Surface and Volume Properties
Accessible surface: 499.482	Positive charged surface: 337.088	Negative charged surface: 157.833	Volume: 261.5
Hydrophobic surface: 426.929	Hydrophilic surface: 72.553

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:

MMs02285791
NCID-ZINC01644768