MMsINC Database Search


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MMsINC code: MMs01073002

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(CN(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H14N2O/c1-14(2)8-12(15)10-7-13-11-6-4-3-5-9(10)11/h3-7,13H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8616 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.87758	SlogP: 1.9122	Reactive groups: 0

Topological Properties
Globularity: 0.0333083	Sterimol/B1: 2.36575	Sterimol/B2: 3.71607	Sterimol/B3: 3.89646
Sterimol/B4: 4.52775	Sterimol/L: 13.8355

Surface and Volume Properties
Accessible surface: 422.389	Positive charged surface: 290.642	Negative charged surface: 125.28	Volume: 206.75
Hydrophobic surface: 353.379	Hydrophilic surface: 69.01

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: no related molecules available.