MMsINC Database Search


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MMsINC code: MMs00407227

Type: Ionized
Formula: C₁₇H₁₆FN₂O+

SMILES:

Fc1ccc(cc1)-c1oc(cc1)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C17H15FN2O/c18-14-6-4-13(5-7-14)17-9-8-16(21-17)12-19-11-15-3-1-2-10-20-15/h1-10,19H,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6948 kcal/mol

Physical Properties
Molecular Weight: 283.326 g/mol	logS: -4.2054	SlogP: 3.2771	Reactive groups: 0

Topological Properties
Globularity: 0.0904295	Sterimol/B1: 3.24763	Sterimol/B2: 3.58779	Sterimol/B3: 4.12391
Sterimol/B4: 6.79373	Sterimol/L: 16.0359

Surface and Volume Properties
Accessible surface: 554.768	Positive charged surface: 345.229	Negative charged surface: 209.538	Volume: 278
Hydrophobic surface: 521.146	Hydrophilic surface: 33.622

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

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Parent related molecule:

MMs00407226
ASINEX-ZINC04942867