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MMsINC code: MMs02825614

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C(=O)CC)C1(CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6433 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.42601	SlogP: 2.8722	Reactive groups: 1

Topological Properties
Globularity: 0.18438	Sterimol/B1: 2.48524	Sterimol/B2: 3.02241	Sterimol/B3: 4.17263
Sterimol/B4: 8.90707	Sterimol/L: 12.5492

Surface and Volume Properties
Accessible surface: 478.851	Positive charged surface: 359.363	Negative charged surface: 119.488	Volume: 256.75
Hydrophobic surface: 443.301	Hydrophilic surface: 35.55

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02825615
PUBCHEM-ZINC01850715