MMsINC Database Search


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MMsINC code: MMs00519810

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NCc1cc(nc2c1cccc2)C)CC

InChI:

InChI=1/C14H16N2O/c1-3-14(17)15-9-11-8-10(2)16-13-7-5-4-6-12(11)13/h4-8H,3,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.111 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.64207	SlogP: 2.83582	Reactive groups: 0

Topological Properties
Globularity: 0.0685607	Sterimol/B1: 2.75313	Sterimol/B2: 3.67978	Sterimol/B3: 5.02969
Sterimol/B4: 5.66076	Sterimol/L: 13.5364

Surface and Volume Properties
Accessible surface: 476.401	Positive charged surface: 304.504	Negative charged surface: 168.004	Volume: 234.875
Hydrophobic surface: 387.521	Hydrophilic surface: 88.88

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.