MMsINC Database Search


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

MMsINC code: MMs03677924

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)N1CCCC1)Cc1ccccc1

InChI:

InChI=1/C14H18N2O3/c17-13(18)12(10-11-6-2-1-3-7-11)15-14(19)16-8-4-5-9-16/h1-3,6-7,12H,4-5,8-10H2,(H,15,19)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6422 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.87593	SlogP: 1.48767	Reactive groups: 0

Topological Properties
Globularity: 0.139192	Sterimol/B1: 2.50961	Sterimol/B2: 3.39676	Sterimol/B3: 3.58916
Sterimol/B4: 9.15269	Sterimol/L: 12.8703

Surface and Volume Properties
Accessible surface: 496.023	Positive charged surface: 324.532	Negative charged surface: 171.491	Volume: 257
Hydrophobic surface: 379.286	Hydrophilic surface: 116.737

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03677925
PUBCHEM-ZINC06344331