MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00093147

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C(=O)c1cc(ccc1)C)C(CN1CCCC1)C

InChI:

InChI=1/C15H21NO2/c1-12-6-5-7-14(10-12)15(17)18-13(2)11-16-8-3-4-9-16/h5-7,10,13H,3-4,8-9,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8942 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.01801	SlogP: 2.63612	Reactive groups: 0

Topological Properties
Globularity: 0.130323	Sterimol/B1: 2.29836	Sterimol/B2: 3.92241	Sterimol/B3: 5.46624
Sterimol/B4: 5.84539	Sterimol/L: 14.6399

Surface and Volume Properties
Accessible surface: 520.899	Positive charged surface: 363.32	Negative charged surface: 157.579	Volume: 262.5
Hydrophobic surface: 476.077	Hydrophilic surface: 44.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00093148
ASINEX-ZINC00210631