MMsINC Database Search


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MMsINC code: MMs00926434

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(Nc1cc(ccc1)CC)Cn1cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4953 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.70768	SlogP: 2.95557	Reactive groups: 0

Topological Properties
Globularity: 0.0525962	Sterimol/B1: 2.91116	Sterimol/B2: 2.985	Sterimol/B3: 3.83324
Sterimol/B4: 5.4096	Sterimol/L: 15.6536

Surface and Volume Properties
Accessible surface: 480.492	Positive charged surface: 303.548	Negative charged surface: 176.944	Volume: 238.875
Hydrophobic surface: 387.698	Hydrophilic surface: 92.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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.