MMsINC Database Search


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MMsINC code: MMs00587885

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C15H21NO2/c1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16/h4-7H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3426 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.73608	SlogP: 2.4565	Reactive groups: 0

Topological Properties
Globularity: 0.093507	Sterimol/B1: 2.58893	Sterimol/B2: 2.72756	Sterimol/B3: 4.13082
Sterimol/B4: 5.66142	Sterimol/L: 14.4488

Surface and Volume Properties
Accessible surface: 479.483	Positive charged surface: 348.574	Negative charged surface: 130.909	Volume: 257.625
Hydrophobic surface: 382.466	Hydrophilic surface: 97.017

Pharmacophoric Properties
Hydrogen bond donors: 0	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.