MMsINC Database Search


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MMsINC code: MMs03028112

Type: Ionized
Formula: C₁₇H₂₃FN₃O+

SMILES:

Fc1cc(ccc1OC)CN(CC[NH+](C)C)c1ncccc1

InChI:

InChI=1/C17H22FN3O/c1-20(2)10-11-21(17-6-4-5-9-19-17)13-14-7-8-16(22-3)15(18)12-14/h4-9,12H,10-11,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7361 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -2.35217	SlogP: 1.6468	Reactive groups: 0

Topological Properties
Globularity: 0.107135	Sterimol/B1: 3.19908	Sterimol/B2: 3.33355	Sterimol/B3: 4.2616
Sterimol/B4: 8.93066	Sterimol/L: 15.6582

Surface and Volume Properties
Accessible surface: 575.443	Positive charged surface: 447.03	Negative charged surface: 128.413	Volume: 313.75
Hydrophobic surface: 496.616	Hydrophilic surface: 78.827

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03028111
PUBCHEM-ZINC03632286