MMsINC Database Search


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MMsINC code: MMs01733983

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(NCC)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C18H16N2O/c1-2-19-18(21)15-12-17(13-8-4-3-5-9-13)20-16-11-7-6-10-14(15)16/h3-12H,2H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5001 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.84194	SlogP: 3.6515	Reactive groups: 0

Topological Properties
Globularity: 0.00928593	Sterimol/B1: 1.969	Sterimol/B2: 2.42525	Sterimol/B3: 2.54631
Sterimol/B4: 10.7184	Sterimol/L: 13.7475

Surface and Volume Properties
Accessible surface: 524.252	Positive charged surface: 302.57	Negative charged surface: 211.769	Volume: 277.875
Hydrophobic surface: 447.148	Hydrophilic surface: 77.104

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.