MMsINC Database Search


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MMsINC code: MMs03429202

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(ccc2)C)=C1N(CCO)C

InChI:

InChI=1/C19H26N2O2/c1-5-16-14(3)20-19(23)18(21(4)9-10-22)17(16)12-15-8-6-7-13(2)11-15/h6-8,11,22H,5,9-10,12H2,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.04 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.60245	SlogP: 2.52949	Reactive groups: 0

Topological Properties
Globularity: 0.275067	Sterimol/B1: 2.16695	Sterimol/B2: 5.50378	Sterimol/B3: 5.63795
Sterimol/B4: 7.60227	Sterimol/L: 12.4643

Surface and Volume Properties
Accessible surface: 554.403	Positive charged surface: 381.633	Negative charged surface: 172.771	Volume: 327.125
Hydrophobic surface: 435.139	Hydrophilic surface: 119.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.