MMsINC Database Search


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MMsINC code: MMs03171188

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C1CC(CC(NNc2ccccc2)=C1)(C)C

InChI:

InChI=1/C14H18N2O/c1-14(2)9-12(8-13(17)10-14)16-15-11-6-4-3-5-7-11/h3-8,15-16H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9033 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.74467	SlogP: 2.8761	Reactive groups: 1

Topological Properties
Globularity: 0.0506568	Sterimol/B1: 2.72836	Sterimol/B2: 2.89038	Sterimol/B3: 3.7847
Sterimol/B4: 6.23703	Sterimol/L: 14.7438

Surface and Volume Properties
Accessible surface: 472.247	Positive charged surface: 276.25	Negative charged surface: 195.997	Volume: 238.875
Hydrophobic surface: 371.716	Hydrophilic surface: 100.531

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.