MMsINC Database Search


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MMsINC code: MMs02792545

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])CCc1ccc(cc1)-c1ccc(NCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6608 kcal/mol

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

Topological Properties
Globularity: 0.0281001	Sterimol/B1: 3.03348	Sterimol/B2: 3.38585	Sterimol/B3: 3.54829
Sterimol/B4: 3.80772	Sterimol/L: 19.1708

Surface and Volume Properties
Accessible surface: 548.076	Positive charged surface: 326.593	Negative charged surface: 216.679	Volume: 278.875
Hydrophobic surface: 406.688	Hydrophilic surface: 141.388

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:

MMs02792544
PUBCHEM-ZINC01260177