MMsINC Database Search


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MMsINC code: MMs03040708

Type: Ionized
Formula: C₁₂H₁₈FN₂O+

SMILES:

Fc1ccc(cc1)C(O)CN1CC[NH2+]CC1

InChI:

InChI=1/C12H17FN2O/c13-11-3-1-10(2-4-11)12(16)9-15-7-5-14-6-8-15/h1-4,12,14,16H,5-9H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2613 kcal/mol

Physical Properties
Molecular Weight: 225.287 g/mol	logS: -1.24016	SlogP: -0.1664	Reactive groups: 0

Topological Properties
Globularity: 0.0822895	Sterimol/B1: 2.39761	Sterimol/B2: 3.05922	Sterimol/B3: 4.01543
Sterimol/B4: 4.77142	Sterimol/L: 14.4065

Surface and Volume Properties
Accessible surface: 450.137	Positive charged surface: 332.129	Negative charged surface: 118.008	Volume: 225.75
Hydrophobic surface: 360.147	Hydrophilic surface: 89.99

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

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:

MMs03040707
PUBCHEM-ZINC03680058