MMsINC Database Search


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MMsINC code: MMs00118430

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(Nc1c2c3c(CCc3ccc2)cc1)c1ccc(N)cc1

InChI:

InChI=1/C19H16N2O/c20-15-9-6-14(7-10-15)19(22)21-17-11-8-13-5-4-12-2-1-3-16(17)18(12)13/h1-3,6-11H,4-5,20H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.541 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.79943	SlogP: 3.77284	Reactive groups: 0

Topological Properties
Globularity: 0.0126832	Sterimol/B1: 2.27383	Sterimol/B2: 2.54389	Sterimol/B3: 2.92199
Sterimol/B4: 7.43218	Sterimol/L: 16.5262

Surface and Volume Properties
Accessible surface: 527.318	Positive charged surface: 308.464	Negative charged surface: 207.782	Volume: 283.625
Hydrophobic surface: 435.472	Hydrophilic surface: 91.846

Pharmacophoric Properties
Hydrogen bond donors: 2	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.