MMsINC Database Search


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MMsINC code: MMs00619486

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(NCc1ccncc1)C(CC)CC

InChI:

InChI=1/C12H18N2O/c1-3-11(4-2)12(15)14-9-10-5-7-13-8-6-10/h5-8,11H,3-4,9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6551 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -1.71421	SlogP: 2.4004	Reactive groups: 0

Topological Properties
Globularity: 0.0955727	Sterimol/B1: 2.55505	Sterimol/B2: 3.00745	Sterimol/B3: 3.97362
Sterimol/B4: 6.36934	Sterimol/L: 12.9766

Surface and Volume Properties
Accessible surface: 454.537	Positive charged surface: 337.954	Negative charged surface: 116.583	Volume: 221.5
Hydrophobic surface: 360.054	Hydrophilic surface: 94.483

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.