MMsINC Database Search


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MMsINC code: MMs00060037

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C15H21NO2/c1-3-18-14-8-6-13(7-9-14)15(17)16-10-4-5-12(2)11-16/h6-9,12H,3-5,10-11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.903 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.75853	SlogP: 2.9574	Reactive groups: 0

Topological Properties
Globularity: 0.0549343	Sterimol/B1: 2.99917	Sterimol/B2: 3.38143	Sterimol/B3: 3.46594
Sterimol/B4: 4.96203	Sterimol/L: 16.1407

Surface and Volume Properties
Accessible surface: 504.315	Positive charged surface: 359.932	Negative charged surface: 144.383	Volume: 258.25
Hydrophobic surface: 417.869	Hydrophilic surface: 86.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.