MMsINC Database Search


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

MMsINC code: MMs02099879

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C1N(CCC1)CC(O)CNCc1ccccc1C

InChI:

InChI=1/C15H22N2O2/c1-12-5-2-3-6-13(12)9-16-10-14(18)11-17-8-4-7-15(17)19/h2-3,5-6,14,16,18H,4,7-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0385 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.69587	SlogP: 1.33432	Reactive groups: 0

Topological Properties
Globularity: 0.0790188	Sterimol/B1: 2.28638	Sterimol/B2: 3.16408	Sterimol/B3: 4.00182
Sterimol/B4: 6.10528	Sterimol/L: 16.0092

Surface and Volume Properties
Accessible surface: 532.46	Positive charged surface: 362.808	Negative charged surface: 169.652	Volume: 274.625
Hydrophobic surface: 444.205	Hydrophilic surface: 88.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02099880
KEYORGANICS-ZINC01391346