MMsINC Database Search


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MMsINC code: MMs03070244

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

OC(=O)Cc1c2c([nH]c1-c1ccc(cc1)CC)c(ccc2)C

InChI:

InChI=1/C19H19NO2/c1-3-13-7-9-14(10-8-13)19-16(11-17(21)22)15-6-4-5-12(2)18(15)20-19/h4-10,20H,3,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5497 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.25044	SlogP: 4.33276	Reactive groups: 0

Topological Properties
Globularity: 0.0505464	Sterimol/B1: 2.49195	Sterimol/B2: 3.77241	Sterimol/B3: 3.86291
Sterimol/B4: 7.2902	Sterimol/L: 15.8075

Surface and Volume Properties
Accessible surface: 547.137	Positive charged surface: 325.397	Negative charged surface: 218.415	Volume: 296.625
Hydrophobic surface: 428.297	Hydrophilic surface: 118.84

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03070245
PUBCHEM-ZINC03752480