MMsINC Database Search


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MMsINC code: MMs00906510

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NCCC)c1cc(nc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3833 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.96192	SlogP: 2.68302	Reactive groups: 0

Topological Properties
Globularity: 0.0168036	Sterimol/B1: 2.46805	Sterimol/B2: 2.50725	Sterimol/B3: 4.85169
Sterimol/B4: 5.97035	Sterimol/L: 14.5941

Surface and Volume Properties
Accessible surface: 479.61	Positive charged surface: 307.063	Negative charged surface: 166.589	Volume: 235
Hydrophobic surface: 404.098	Hydrophilic surface: 75.512

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.