MMsINC Database Search


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

MMsINC code: MMs03288986

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NC(CC)CC

InChI:

InChI=1/C14H21NO2/c1-4-12(5-2)15-14(16)10-11-6-8-13(17-3)9-7-11/h6-9,12H,4-5,10H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1797 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.70082	SlogP: 2.54247	Reactive groups: 0

Topological Properties
Globularity: 0.0790084	Sterimol/B1: 2.05736	Sterimol/B2: 3.03341	Sterimol/B3: 4.17744
Sterimol/B4: 7.14109	Sterimol/L: 15.166

Surface and Volume Properties
Accessible surface: 495.486	Positive charged surface: 367.38	Negative charged surface: 128.105	Volume: 255.25
Hydrophobic surface: 421.671	Hydrophilic surface: 73.815

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.