MMsINC Database Search


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MMsINC code: MMs03516989

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

O1CCOc2c1cc1c(CC(CN3CCCCC3)C1=O)c2

InChI:

InChI=1/C17H21NO3/c19-17-13(11-18-4-2-1-3-5-18)8-12-9-15-16(10-14(12)17)21-7-6-20-15/h9-10,13H,1-8,11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.872 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -2.53178	SlogP: 2.29867	Reactive groups: 0

Topological Properties
Globularity: 0.0591652	Sterimol/B1: 2.7973	Sterimol/B2: 3.46861	Sterimol/B3: 3.84839
Sterimol/B4: 5.16266	Sterimol/L: 16.572

Surface and Volume Properties
Accessible surface: 524.613	Positive charged surface: 410.404	Negative charged surface: 114.209	Volume: 279.25
Hydrophobic surface: 474.165	Hydrophilic surface: 50.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs03516990
PUBCHEM-ZINC06057322