MMsINC Database Search


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

MMsINC code: MMs02269195

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NCc1ccccc1)CC(=O)NCCCC

InChI:

InChI=1/C15H22N2O3/c1-2-3-9-16-14(18)10-13(15(19)20)17-11-12-7-5-4-6-8-12/h4-8,13,17H,2-3,9-11H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4709 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.21991	SlogP: 1.8022	Reactive groups: 0

Topological Properties
Globularity: 0.0428614	Sterimol/B1: 2.58586	Sterimol/B2: 3.70397	Sterimol/B3: 4.45285
Sterimol/B4: 7.77346	Sterimol/L: 16.5446

Surface and Volume Properties
Accessible surface: 565.072	Positive charged surface: 392.797	Negative charged surface: 172.275	Volume: 284.5
Hydrophobic surface: 406.357	Hydrophilic surface: 158.715

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.