MMsINC Database Search


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MMsINC code: MMs00079535

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(CC(O)CN1CCC(CC1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H25NO2/c1-15-8-10-20(11-9-15)13-18(21)14-22-19-7-6-16-4-2-3-5-17(16)12-19/h2-7,12,15,18,21H,8-11,13-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1081 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.27786	SlogP: 3.3114	Reactive groups: 0

Topological Properties
Globularity: 0.0258137	Sterimol/B1: 3.00227	Sterimol/B2: 3.26332	Sterimol/B3: 3.96722
Sterimol/B4: 4.97929	Sterimol/L: 19.8523

Surface and Volume Properties
Accessible surface: 589.297	Positive charged surface: 402.204	Negative charged surface: 175.138	Volume: 313.5
Hydrophobic surface: 519.56	Hydrophilic surface: 69.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00079536
ASINEX-ZINC00127560