MMsINC Database Search


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MMsINC code: MMs00848196

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(Nc1c2nccc(c2ccc1)-c1ccccc1)C1CC1

InChI:

InChI=1/C19H16N2O/c22-19(14-9-10-14)21-17-8-4-7-16-15(11-12-20-18(16)17)13-5-2-1-3-6-13/h1-8,11-12,14H,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.447 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.91075	SlogP: 4.2503	Reactive groups: 0

Topological Properties
Globularity: 0.0413295	Sterimol/B1: 2.91753	Sterimol/B2: 3.38823	Sterimol/B3: 4.21801
Sterimol/B4: 5.70669	Sterimol/L: 17.2648

Surface and Volume Properties
Accessible surface: 544.613	Positive charged surface: 327.239	Negative charged surface: 208.784	Volume: 290.875
Hydrophobic surface: 449.301	Hydrophilic surface: 95.312

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.