MMsINC Database Search


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MMsINC code: MMs01442049

Type: Ionized
Formula: C₁₉H₂₁F₂N₂O+

SMILES:

Fc1cc(cc(F)c1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H20F2N2O/c20-16-10-15(11-17(21)12-16)19(24)22-18-6-8-23(9-7-18)13-14-4-2-1-3-5-14/h1-5,10-12,18H,6-9,13H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7118 kcal/mol

Physical Properties
Molecular Weight: 331.386 g/mol	logS: -4.31475	SlogP: 2.2085	Reactive groups: 0

Topological Properties
Globularity: 0.0746324	Sterimol/B1: 2.55571	Sterimol/B2: 3.31402	Sterimol/B3: 4.86743
Sterimol/B4: 6.21525	Sterimol/L: 17.7262

Surface and Volume Properties
Accessible surface: 594.393	Positive charged surface: 359.28	Negative charged surface: 235.113	Volume: 318.625
Hydrophobic surface: 537.431	Hydrophilic surface: 56.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01442048
ENAMINE-ZINC03437960