MMsINC Database Search


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

MMsINC code: MMs02853734

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O(C)c1cc2c([nH]cc2CCCN)cc1

InChI:

InChI=1/C12H16N2O/c1-15-10-4-5-12-11(7-10)9(8-14-12)3-2-6-13/h4-5,7-8,14H,2-3,6,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5614 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.65332	SlogP: 2.06777	Reactive groups: 0

Topological Properties
Globularity: 0.0534865	Sterimol/B1: 2.51081	Sterimol/B2: 3.00357	Sterimol/B3: 3.13057
Sterimol/B4: 7.12637	Sterimol/L: 13.1172

Surface and Volume Properties
Accessible surface: 446.159	Positive charged surface: 331.462	Negative charged surface: 109.139	Volume: 212.625
Hydrophobic surface: 319.194	Hydrophilic surface: 126.965

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:

Ions/Tautomers related molecules

MMs02853735
PUBCHEM-ZINC02018065