MMsINC Database Search


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MMsINC code: MMs01616476

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(Nc1cc(ccc1)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H17NO/c1-2-14-6-5-9-18(12-14)20-19(21)17-11-10-15-7-3-4-8-16(15)13-17/h3-13H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7411 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -6.22189	SlogP: 4.65447	Reactive groups: 0

Topological Properties
Globularity: 0.0163384	Sterimol/B1: 2.45056	Sterimol/B2: 2.78278	Sterimol/B3: 3.41799
Sterimol/B4: 6.1411	Sterimol/L: 17.5674

Surface and Volume Properties
Accessible surface: 540.833	Positive charged surface: 300.178	Negative charged surface: 229.722	Volume: 282.75
Hydrophobic surface: 479.597	Hydrophilic surface: 61.236

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.