MMsINC Database Search


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MMsINC code: MMs02672666

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(N(C(C)C)C(C)C)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=248.315 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -1.47572	SlogP: 2.3406	Reactive groups: 0

Topological Properties
Globularity: 0.202951	Sterimol/B1: 2.1656	Sterimol/B2: 3.61406	Sterimol/B3: 4.76849
Sterimol/B4: 5.39461	Sterimol/L: 12.148

Surface and Volume Properties
Accessible surface: 408.353	Positive charged surface: 262.14	Negative charged surface: 146.212	Volume: 213.375
Hydrophobic surface: 294.54	Hydrophilic surface: 113.813

Pharmacophoric Properties
Hydrogen bond donors: 0	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.