MMsINC Database Search


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MMsINC code: MMs00765108

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O(C)c1ccc(cc1)CNc1nc(ccc1)C

InChI:

InChI=1/C14H16N2O/c1-11-4-3-5-14(16-11)15-10-12-6-8-13(17-2)9-7-12/h3-9H,10H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4645 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.36613	SlogP: 3.27712	Reactive groups: 0

Topological Properties
Globularity: 0.0597734	Sterimol/B1: 2.37805	Sterimol/B2: 3.6587	Sterimol/B3: 3.79965
Sterimol/B4: 5.98334	Sterimol/L: 16.1656

Surface and Volume Properties
Accessible surface: 484.931	Positive charged surface: 326.74	Negative charged surface: 158.19	Volume: 238.5
Hydrophobic surface: 431.683	Hydrophilic surface: 53.248

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.