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MMsINC code: MMs03577611

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

Oc1ccccc1\C=N\CCCN(C)C

InChI:

InChI=1/C12H18N2O/c1-14(2)9-5-8-13-10-11-6-3-4-7-12(11)15/h3-4,6-7,10,15H,5,8-9H2,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7331 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -1.22347	SlogP: 1.7628	Reactive groups: 0

Topological Properties
Globularity: 0.0680704	Sterimol/B1: 3.512	Sterimol/B2: 3.63747	Sterimol/B3: 3.97249
Sterimol/B4: 4.1947	Sterimol/L: 15.5775

Surface and Volume Properties
Accessible surface: 466.79	Positive charged surface: 373.248	Negative charged surface: 93.5416	Volume: 223.625
Hydrophobic surface: 411.047	Hydrophilic surface: 55.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03577612
PUBCHEM-ZINC06169208