MMsINC Database Search


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MMsINC code: MMs01078612

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(N1CCCc2c1cccc2)C(CC)(C)C

InChI:

InChI=1/C15H21NO/c1-4-15(2,3)14(17)16-11-7-9-12-8-5-6-10-13(12)16/h5-6,8,10H,4,7,9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.156 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -2.99451	SlogP: 3.40197	Reactive groups: 0

Topological Properties
Globularity: 0.0875703	Sterimol/B1: 3.52753	Sterimol/B2: 3.62053	Sterimol/B3: 4.289
Sterimol/B4: 5.52194	Sterimol/L: 13.3973

Surface and Volume Properties
Accessible surface: 444.284	Positive charged surface: 292.958	Negative charged surface: 151.327	Volume: 248
Hydrophobic surface: 377.235	Hydrophilic surface: 67.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.