MMsINC Database Search


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MMsINC code: MMs03286477

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(NCc1ccncc1)CC(C)(C)C

InChI:

InChI=1/C12H18N2O/c1-12(2,3)8-11(15)14-9-10-4-6-13-7-5-10/h4-7H,8-9H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.896 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.02766	SlogP: 2.4004	Reactive groups: 0

Topological Properties
Globularity: 0.0873561	Sterimol/B1: 2.37628	Sterimol/B2: 2.4898	Sterimol/B3: 4.0762
Sterimol/B4: 4.87295	Sterimol/L: 14.0301

Surface and Volume Properties
Accessible surface: 452.615	Positive charged surface: 335.984	Negative charged surface: 116.631	Volume: 221
Hydrophobic surface: 346.602	Hydrophilic surface: 106.013

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.