MMsINC Database Search


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MMsINC code: MMs03314551

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C(OCC)CCn1c2c(cccc2)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3577 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.59099	SlogP: 3.6969	Reactive groups: 0

Topological Properties
Globularity: 0.108077	Sterimol/B1: 2.26794	Sterimol/B2: 2.40694	Sterimol/B3: 5.13534
Sterimol/B4: 6.71313	Sterimol/L: 14.8635

Surface and Volume Properties
Accessible surface: 532.053	Positive charged surface: 355.019	Negative charged surface: 171.121	Volume: 264.875
Hydrophobic surface: 458.227	Hydrophilic surface: 73.826

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.