MMsINC Database Search


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

MMsINC code: MMs02874143

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(N=C=O)Cc1cc(ccc1)-c1ccccc1CCN

InChI:

InChI=1/C16H16N2O2/c17-9-8-14-5-1-2-7-16(14)15-6-3-4-13(10-15)11-20-18-12-19/h1-7,10H,8-9,11,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4553 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.54478	SlogP: 2.88857	Reactive groups: 1

Topological Properties
Globularity: 0.133494	Sterimol/B1: 3.1076	Sterimol/B2: 3.28349	Sterimol/B3: 4.42665
Sterimol/B4: 7.76955	Sterimol/L: 14.973

Surface and Volume Properties
Accessible surface: 527.326	Positive charged surface: 329.009	Negative charged surface: 195.793	Volume: 270.25
Hydrophobic surface: 333.985	Hydrophilic surface: 193.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02874144
PUBCHEM-ZINC02127538