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MMsINC code: MMs02903129

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CN(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7945 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.59661	SlogP: 2.5045	Reactive groups: 0

Topological Properties
Globularity: 0.0651132	Sterimol/B1: 2.41771	Sterimol/B2: 4.29432	Sterimol/B3: 4.34773
Sterimol/B4: 4.62794	Sterimol/L: 13.542

Surface and Volume Properties
Accessible surface: 427.855	Positive charged surface: 340.689	Negative charged surface: 83.145	Volume: 212.875
Hydrophobic surface: 367.475	Hydrophilic surface: 60.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02903130
PUBCHEM-ZINC02572400