MMsINC Database Search


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

MMsINC code: MMs02675024

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

OC(=O)CCCC(=O)Nc1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C17H18N2O3/c20-16(7-4-8-17(21)22)19-15-11-9-14(10-12-15)18-13-5-2-1-3-6-13/h1-3,5-6,9-12,18H,4,7-8H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5674 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.16874	SlogP: 3.6236	Reactive groups: 0

Topological Properties
Globularity: 0.0188294	Sterimol/B1: 2.7028	Sterimol/B2: 2.92685	Sterimol/B3: 3.0287
Sterimol/B4: 4.81876	Sterimol/L: 20.0738

Surface and Volume Properties
Accessible surface: 567.917	Positive charged surface: 354.393	Negative charged surface: 213.525	Volume: 289.25
Hydrophobic surface: 408.152	Hydrophilic surface: 159.765

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02675025
PUBCHEM-ZINC00399095