MMsINC Database Search


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MMsINC code: MMs01433071

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NCCc1ccccc1)c1n(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4496 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -1.85053	SlogP: 2.35677	Reactive groups: 0

Topological Properties
Globularity: 0.0555075	Sterimol/B1: 1.969	Sterimol/B2: 3.52323	Sterimol/B3: 3.83565
Sterimol/B4: 5.97914	Sterimol/L: 15.9761

Surface and Volume Properties
Accessible surface: 484.539	Positive charged surface: 304.432	Negative charged surface: 180.107	Volume: 239.25
Hydrophobic surface: 419.888	Hydrophilic surface: 64.651

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.