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MMsINC code: MMs02166703

Type: Ionized
Formula: C₂₃H₂₇FN₃O₂+

SMILES:

Fc1cc2c([nH]cc2CCC[NH+]2CCN(CC2)C(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H26FN3O2/c1-29-20-7-4-17(5-8-20)23(28)27-13-11-26(12-14-27)10-2-3-18-16-25-22-9-6-19(24)15-21(18)22/h4-9,15-16,25H,2-3,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8222 kcal/mol

Physical Properties
Molecular Weight: 396.486 g/mol	logS: -4.11376	SlogP: 2.28907	Reactive groups: 0

Topological Properties
Globularity: 0.0746525	Sterimol/B1: 2.32479	Sterimol/B2: 4.10659	Sterimol/B3: 4.79931
Sterimol/B4: 7.85652	Sterimol/L: 20.1215

Surface and Volume Properties
Accessible surface: 709.445	Positive charged surface: 492.347	Negative charged surface: 211.898	Volume: 392.625
Hydrophobic surface: 597.196	Hydrophilic surface: 112.249

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02166702
MAYBRIDGE-ZINC04324586