MMsINC Database Search


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

MMsINC code: MMs02792584

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])CCc1ccccc1-c1ccc(NCC)cc1

InChI:

InChI=1/C17H19NO2/c1-2-18-15-10-7-14(8-11-15)16-6-4-3-5-13(16)9-12-17(19)20/h3-8,10-11,18H,2,9,12H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4608 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.10817	SlogP: 2.46787	Reactive groups: 0

Topological Properties
Globularity: 0.0835794	Sterimol/B1: 3.21196	Sterimol/B2: 3.85669	Sterimol/B3: 5.23316
Sterimol/B4: 6.1381	Sterimol/L: 15.4733

Surface and Volume Properties
Accessible surface: 531.673	Positive charged surface: 319.388	Negative charged surface: 211.349	Volume: 279.375
Hydrophobic surface: 394.181	Hydrophilic surface: 137.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02792583
PUBCHEM-ZINC01260538