MMsINC Database Search


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

MMsINC code: MMs01880598

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

OC(=O)CC1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C13H14N2O2/c16-12(17)7-11-13-9(5-6-14-11)8-3-1-2-4-10(8)15-13/h1-4,11,14-15H,5-7H2,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1493 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -1.62983	SlogP: 1.92487	Reactive groups: 0

Topological Properties
Globularity: 0.0398951	Sterimol/B1: 2.65933	Sterimol/B2: 3.16848	Sterimol/B3: 4.47331
Sterimol/B4: 4.73468	Sterimol/L: 13.7778

Surface and Volume Properties
Accessible surface: 437.148	Positive charged surface: 284.433	Negative charged surface: 146.871	Volume: 219
Hydrophobic surface: 308.731	Hydrophilic surface: 128.417

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