MMsINC Database Search


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

MMsINC code: MMs00483158

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)C1N(CCC1)C(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C14H18N2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3979 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.72607	SlogP: 0.63197	Reactive groups: 0

Topological Properties
Globularity: 0.0863566	Sterimol/B1: 3.00333	Sterimol/B2: 3.74955	Sterimol/B3: 4.07588
Sterimol/B4: 4.71637	Sterimol/L: 14.2848

Surface and Volume Properties
Accessible surface: 484.347	Positive charged surface: 311.609	Negative charged surface: 172.738	Volume: 257.375
Hydrophobic surface: 334.035	Hydrophilic surface: 150.312

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.