MMsINC Database Search


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MMsINC code: MMs02356049

Type: Ionized
Formula: C₁₇H₂₃N₂O₂+

SMILES:

Oc1cc2c(cc1C(=O)NCC[NH+](CC)CC)cccc2

InChI:

InChI=1/C17H22N2O2/c1-3-19(4-2)10-9-18-17(21)15-11-13-7-5-6-8-14(13)12-16(15)20/h5-8,11-12,20H,3-4,9-10H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1626 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.57486	SlogP: 1.1999	Reactive groups: 0

Topological Properties
Globularity: 0.0256248	Sterimol/B1: 2.58412	Sterimol/B2: 2.6324	Sterimol/B3: 3.77183
Sterimol/B4: 6.2918	Sterimol/L: 17.5095

Surface and Volume Properties
Accessible surface: 561.886	Positive charged surface: 373.874	Negative charged surface: 177.963	Volume: 298
Hydrophobic surface: 434.787	Hydrophilic surface: 127.099

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02356048
NCID-ZINC01733656