MMsINC Database Search


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MMsINC code: MMs00532731

Type: Ionized
Formula: C₁₉H₂₂FN₂O+

SMILES:

Fc1ccccc1C[NH2+]CCc1c2cc(OC)ccc2[nH]c1C

InChI:

InChI=1/C19H21FN2O/c1-13-16(17-11-15(23-2)7-8-19(17)22-13)9-10-21-12-14-5-3-4-6-18(14)20/h3-8,11,21-22H,9-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1151 kcal/mol

Physical Properties
Molecular Weight: 313.396 g/mol	logS: -3.87901	SlogP: 3.19649	Reactive groups: 0

Topological Properties
Globularity: 0.0397469	Sterimol/B1: 2.29482	Sterimol/B2: 2.70273	Sterimol/B3: 3.68998
Sterimol/B4: 10.0688	Sterimol/L: 16.9589

Surface and Volume Properties
Accessible surface: 604.1	Positive charged surface: 406.718	Negative charged surface: 193.013	Volume: 318.625
Hydrophobic surface: 541.492	Hydrophilic surface: 62.608

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:

MMs00532730
CHEMBLOCK-ZINC02513587