MMsINC Database Search


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MMsINC code: MMs02707984

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C19H16N2O/c1-2-21-12-13(14-7-4-6-10-18(14)21)11-16-15-8-3-5-9-17(15)20-19(16)22/h3-12H,2H2,1H3,(H,20,22)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8398 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.5038	SlogP: 4.4203	Reactive groups: 0

Topological Properties
Globularity: 0.143749	Sterimol/B1: 2.38893	Sterimol/B2: 2.52155	Sterimol/B3: 5.1501
Sterimol/B4: 7.55459	Sterimol/L: 13.665

Surface and Volume Properties
Accessible surface: 519.84	Positive charged surface: 299.585	Negative charged surface: 215.196	Volume: 286.75
Hydrophobic surface: 413.231	Hydrophilic surface: 106.609

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.