MMsINC Database Search


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MMsINC code: MMs00280010

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O1CCCC1CNC(=O)CCCc1ccccc1

InChI:

InChI=1/C15H21NO2/c17-15(16-12-14-9-5-11-18-14)10-4-8-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9857 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.68464	SlogP: 2.30447	Reactive groups: 0

Topological Properties
Globularity: 0.0456952	Sterimol/B1: 2.27941	Sterimol/B2: 3.43774	Sterimol/B3: 3.83451
Sterimol/B4: 4.40604	Sterimol/L: 18.0491

Surface and Volume Properties
Accessible surface: 534.461	Positive charged surface: 383.666	Negative charged surface: 150.795	Volume: 260.5
Hydrophobic surface: 478.608	Hydrophilic surface: 55.853

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.