MMsINC Database Search


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MMsINC code: MMs00622892

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

Oc1ccccc1NC(=O)CCC1CCCCC1

InChI:

InChI=1/C15H21NO2/c17-14-9-5-4-8-13(14)16-15(18)11-10-12-6-2-1-3-7-12/h4-5,8-9,12,17H,1-3,6-7,10-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6571 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -4.42343	SlogP: 3.6912	Reactive groups: 0

Topological Properties
Globularity: 0.0494707	Sterimol/B1: 2.5055	Sterimol/B2: 2.82852	Sterimol/B3: 3.91979
Sterimol/B4: 5.68157	Sterimol/L: 16.5089

Surface and Volume Properties
Accessible surface: 503.41	Positive charged surface: 360.407	Negative charged surface: 143.004	Volume: 254.75
Hydrophobic surface: 420.499	Hydrophilic surface: 82.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.