MMsINC Database Search


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MMsINC code: MMs02190351

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

[O-]c1ccc([nH+]c1CCc1ccc(N)cc1)C

InChI:

InChI=1/C14H16N2O/c1-10-2-9-14(17)13(16-10)8-5-11-3-6-12(15)7-4-11/h2-4,6-7,9,17H,5,8,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6265 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.05244	SlogP: 2.32026	Reactive groups: 0

Topological Properties
Globularity: 0.0235273	Sterimol/B1: 2.3352	Sterimol/B2: 2.70237	Sterimol/B3: 2.9099
Sterimol/B4: 6.67049	Sterimol/L: 14.9975

Surface and Volume Properties
Accessible surface: 471.502	Positive charged surface: 286.22	Negative charged surface: 185.283	Volume: 233.25
Hydrophobic surface: 361.098	Hydrophilic surface: 110.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
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.