MMsINC Database Search


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MMsINC code: MMs00522361

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(NC1CC1)CCc1ccc(N)cc1

InChI:

InChI=1/C12H16N2O/c13-10-4-1-9(2-5-10)3-8-12(15)14-11-6-7-11/h1-2,4-5,11H,3,6-8,13H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8229 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.74766	SlogP: 1.47997	Reactive groups: 0

Topological Properties
Globularity: 0.0525869	Sterimol/B1: 2.45697	Sterimol/B2: 3.07285	Sterimol/B3: 3.57851
Sterimol/B4: 4.82504	Sterimol/L: 15.442

Surface and Volume Properties
Accessible surface: 458.724	Positive charged surface: 306.668	Negative charged surface: 152.056	Volume: 214.75
Hydrophobic surface: 303.826	Hydrophilic surface: 154.898

Pharmacophoric Properties
Hydrogen bond donors: 2	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.