MMsINC Database Search


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MMsINC code: MMs00600897

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(c1cc2c3c(n(c2cc1)C)C(=O)CCC3)c1ccccc1

InChI:

InChI=1/C19H17NO2/c1-20-17-11-10-14(22-13-6-3-2-4-7-13)12-16(17)15-8-5-9-18(21)19(15)20/h2-4,6-7,10-12H,5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0584 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.07689	SlogP: 4.84877	Reactive groups: 0

Topological Properties
Globularity: 0.08013	Sterimol/B1: 2.52753	Sterimol/B2: 3.40473	Sterimol/B3: 4.00306
Sterimol/B4: 7.65707	Sterimol/L: 15.1165

Surface and Volume Properties
Accessible surface: 533.698	Positive charged surface: 337.952	Negative charged surface: 191.848	Volume: 288.5
Hydrophobic surface: 492.016	Hydrophilic surface: 41.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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.