MMsINC Database Search


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

MMsINC code: MMs00612113

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(NC)C1(CCCC1)c1ccccc1

InChI:

InChI=1/C13H17NO/c1-14-12(15)13(9-5-6-10-13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9355 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.92442	SlogP: 2.2444	Reactive groups: 0

Topological Properties
Globularity: 0.197157	Sterimol/B1: 2.12405	Sterimol/B2: 3.11155	Sterimol/B3: 3.66478
Sterimol/B4: 8.14402	Sterimol/L: 11.0028

Surface and Volume Properties
Accessible surface: 417.196	Positive charged surface: 286.158	Negative charged surface: 131.037	Volume: 217.125
Hydrophobic surface: 385.858	Hydrophilic surface: 31.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.