MMsINC Database Search


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MMsINC code: MMs00003048

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O(C)c1ccc(cc1)CNc1ncccc1

InChI:

InChI=1/C13H14N2O/c1-16-12-7-5-11(6-8-12)10-15-13-4-2-3-9-14-13/h2-9H,10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6152 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.05274	SlogP: 2.9687	Reactive groups: 0

Topological Properties
Globularity: 0.0621224	Sterimol/B1: 2.43852	Sterimol/B2: 3.0819	Sterimol/B3: 3.38044
Sterimol/B4: 4.48869	Sterimol/L: 16.1778

Surface and Volume Properties
Accessible surface: 457.567	Positive charged surface: 318.781	Negative charged surface: 138.786	Volume: 219.25
Hydrophobic surface: 400.257	Hydrophilic surface: 57.31

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.