MMsINC Database Search


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MMsINC code: MMs01454605

Type: Ionized
Formula: C₁₈H₂₂FN₂O+

SMILES:

Fc1cc(ccc1)C[NH+](CC(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C18H21FN2O/c1-14(16-8-4-3-5-9-16)20-18(22)13-21(2)12-15-7-6-10-17(19)11-15/h3-11,14H,12-13H2,1-2H3,(H,20,22)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9785 kcal/mol

Physical Properties
Molecular Weight: 301.385 g/mol	logS: -3.7946	SlogP: 2.0797	Reactive groups: 0

Topological Properties
Globularity: 0.0576505	Sterimol/B1: 2.07833	Sterimol/B2: 3.34442	Sterimol/B3: 3.73751
Sterimol/B4: 6.42603	Sterimol/L: 18.0827

Surface and Volume Properties
Accessible surface: 587.266	Positive charged surface: 370.074	Negative charged surface: 217.191	Volume: 312.5
Hydrophobic surface: 506.198	Hydrophilic surface: 81.068

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

MMs01454604
ENAMINE-ZINC03456923