MMsINC Database Search


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MMsINC code: MMs02793540

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O1CCCC1CNC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C15H21NO2/c1-11(2)12-5-7-13(8-6-12)15(17)16-10-14-4-3-9-18-14/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,16,17)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6121 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.73039	SlogP: 2.7188	Reactive groups: 0

Topological Properties
Globularity: 0.0421257	Sterimol/B1: 2.46929	Sterimol/B2: 2.78167	Sterimol/B3: 4.67853
Sterimol/B4: 5.80064	Sterimol/L: 16.0909

Surface and Volume Properties
Accessible surface: 520.987	Positive charged surface: 367.146	Negative charged surface: 153.841	Volume: 260.875
Hydrophobic surface: 427.994	Hydrophilic surface: 92.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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.