MMsINC Database Search


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

MMsINC code: MMs00599555

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(N1CC(CC(C1)C)C)c1cc(ccc1)C

InChI:

InChI=1/C15H21NO/c1-11-5-4-6-14(8-11)15(17)16-9-12(2)7-13(3)10-16/h4-6,8,12-13H,7,9-10H2,1-3H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9418 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.05663	SlogP: 3.11312	Reactive groups: 0

Topological Properties
Globularity: 0.114802	Sterimol/B1: 2.47377	Sterimol/B2: 3.25773	Sterimol/B3: 4.48093
Sterimol/B4: 6.03445	Sterimol/L: 13.4337

Surface and Volume Properties
Accessible surface: 476.328	Positive charged surface: 322.242	Negative charged surface: 154.086	Volume: 249.25
Hydrophobic surface: 401.305	Hydrophilic surface: 75.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.