MMsINC Database Search


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

MMsINC code: MMs03211132

Type: Ionized
Formula: C₁₆H₁₇N₂O₂-

SMILES:

O=C([O-])c1cccnc1Nc1cc(ccc1)CCCC

InChI:

InChI=1/C16H18N2O2/c1-2-3-6-12-7-4-8-13(11-12)18-15-14(16(19)20)9-5-10-17-15/h4-5,7-11H,2-3,6H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1152 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -4.30775	SlogP: 2.53127	Reactive groups: 0

Topological Properties
Globularity: 0.0374023	Sterimol/B1: 2.20162	Sterimol/B2: 4.19046	Sterimol/B3: 4.33918
Sterimol/B4: 6.61027	Sterimol/L: 16.747

Surface and Volume Properties
Accessible surface: 530.964	Positive charged surface: 332.96	Negative charged surface: 198.004	Volume: 271.625
Hydrophobic surface: 414.594	Hydrophilic surface: 116.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03211131
PUBCHEM-ZINC05139135