MMsINC Database Search


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MMsINC code: MMs03202353

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

Oc1ccccc1-c1n(cnc1)CC(C)(C)C

InChI:

InChI=1/C14H18N2O/c1-14(2,3)9-16-10-15-8-12(16)11-6-4-5-7-13(11)17/h4-8,10,17H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.453 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.84886	SlogP: 3.5682	Reactive groups: 0

Topological Properties
Globularity: 0.0792777	Sterimol/B1: 2.36074	Sterimol/B2: 4.53743	Sterimol/B3: 4.84019
Sterimol/B4: 4.89017	Sterimol/L: 12.6071

Surface and Volume Properties
Accessible surface: 440.959	Positive charged surface: 283.934	Negative charged surface: 157.025	Volume: 236.375
Hydrophobic surface: 325.612	Hydrophilic surface: 115.347

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.