MMsINC Database Search


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MMsINC code: MMs01738044

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(CN(C)C)c1[nH]c2c(c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1951 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.0305	SlogP: 1.9122	Reactive groups: 0

Topological Properties
Globularity: 0.0286339	Sterimol/B1: 2.35621	Sterimol/B2: 3.04852	Sterimol/B3: 3.64387
Sterimol/B4: 4.94126	Sterimol/L: 14.3157

Surface and Volume Properties
Accessible surface: 430.968	Positive charged surface: 292.152	Negative charged surface: 132.842	Volume: 208.25
Hydrophobic surface: 377.19	Hydrophilic surface: 53.778

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.