MMsINC Database Search


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MMsINC code: MMs00620514

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(Nc1ccc(cc1)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H17NO/c1-2-14-7-11-18(12-8-14)20-19(21)17-10-9-15-5-3-4-6-16(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)=77.8314 kcal/mol

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

Topological Properties
Globularity: 0.0170676	Sterimol/B1: 2.38764	Sterimol/B2: 3.30129	Sterimol/B3: 3.77311
Sterimol/B4: 5.12878	Sterimol/L: 18.4289

Surface and Volume Properties
Accessible surface: 530.824	Positive charged surface: 300.114	Negative charged surface: 221.795	Volume: 284.625
Hydrophobic surface: 470.521	Hydrophilic surface: 60.303

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.