MMsINC Database Search


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

MMsINC code: MMs02630165

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)C)Cc1[nH]c2c(c1)cccc2)C

InChI:

InChI=1/C14H16N2O3/c1-9(17)15-13(14(18)19-2)8-11-7-10-5-3-4-6-12(10)16-11/h3-7,13,16H,8H2,1-2H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3329 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.45083	SlogP: 1.38807	Reactive groups: 0

Topological Properties
Globularity: 0.0454966	Sterimol/B1: 2.11235	Sterimol/B2: 2.68675	Sterimol/B3: 3.35599
Sterimol/B4: 7.9722	Sterimol/L: 14.5585

Surface and Volume Properties
Accessible surface: 491.967	Positive charged surface: 328.942	Negative charged surface: 157.165	Volume: 251.75
Hydrophobic surface: 400.015	Hydrophilic surface: 91.952

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