MMsINC Database Search


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MMsINC code: MMs02579623

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1ccccc1Nc1ccc(cc1)CCCC

InChI:

InChI=1/C17H19NO2/c1-2-3-6-13-9-11-14(12-10-13)18-16-8-5-4-7-15(16)17(19)20/h4-5,7-12,18H,2-3,6H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2151 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -5.25463	SlogP: 3.13627	Reactive groups: 0

Topological Properties
Globularity: 0.0394363	Sterimol/B1: 2.42967	Sterimol/B2: 4.433	Sterimol/B3: 4.52656
Sterimol/B4: 4.76243	Sterimol/L: 17.3518

Surface and Volume Properties
Accessible surface: 533.594	Positive charged surface: 315.549	Negative charged surface: 218.045	Volume: 276.5
Hydrophobic surface: 432.215	Hydrophilic surface: 101.379

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:

MMs02579622
OTAVA-ZINC02087933