MMsINC Database Search


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MMsINC code: MMs01974605

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(Nc1ccccc1C(C)C)N(C)C

InChI:

InChI=1/C12H18N2O/c1-9(2)10-7-5-6-8-11(10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3934 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.51311	SlogP: 2.9035	Reactive groups: 0

Topological Properties
Globularity: 0.0973545	Sterimol/B1: 2.4097	Sterimol/B2: 2.57188	Sterimol/B3: 4.82804
Sterimol/B4: 7.36748	Sterimol/L: 11.7526

Surface and Volume Properties
Accessible surface: 440.672	Positive charged surface: 324.858	Negative charged surface: 115.814	Volume: 219.5
Hydrophobic surface: 373.358	Hydrophilic surface: 67.314

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