MMsINC Database Search


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MMsINC code: MMs01041271

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

O1c2c(ccc3OCN(Cc23)CCCCC)C(=CC1=O)C

InChI:

InChI=1/C17H21NO3/c1-3-4-5-8-18-10-14-15(20-11-18)7-6-13-12(2)9-16(19)21-17(13)14/h6-7,9H,3-5,8,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8042 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -4.43699	SlogP: 3.6174	Reactive groups: 0

Topological Properties
Globularity: 0.0220512	Sterimol/B1: 2.90128	Sterimol/B2: 3.44663	Sterimol/B3: 5.00235
Sterimol/B4: 5.27955	Sterimol/L: 18.2462

Surface and Volume Properties
Accessible surface: 537.264	Positive charged surface: 373.651	Negative charged surface: 163.612	Volume: 285.75
Hydrophobic surface: 425.724	Hydrophilic surface: 111.54

Pharmacophoric Properties
Hydrogen bond donors: 0	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.