MMsINC Database Search


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

MMsINC code: MMs02271072

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=CN(CCc1ccccc1)CCCC

InChI:

InChI=1/C13H19NO/c1-2-3-10-14(12-15)11-9-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9989 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.42697	SlogP: 2.48757	Reactive groups: 0

Topological Properties
Globularity: 0.0596232	Sterimol/B1: 2.17418	Sterimol/B2: 3.10894	Sterimol/B3: 3.87802
Sterimol/B4: 6.40474	Sterimol/L: 14.6129

Surface and Volume Properties
Accessible surface: 464.938	Positive charged surface: 313.633	Negative charged surface: 151.305	Volume: 231.375
Hydrophobic surface: 394.295	Hydrophilic surface: 70.643

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.