MMsINC Database Search


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MMsINC code: MMs00817913

Type: Ionized
Formula: C₂₄H₂₆FN₂O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2ccc(OCc3ccccc3)cc2)cc1

InChI:

InChI=1/C24H25FN2O/c25-22-8-10-23(11-9-22)27-16-14-26(15-17-27)18-20-6-12-24(13-7-20)28-19-21-4-2-1-3-5-21/h1-13H,14-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.729 kcal/mol

Physical Properties
Molecular Weight: 377.483 g/mol	logS: -5.21579	SlogP: 3.8426	Reactive groups: 0

Topological Properties
Globularity: 0.0444938	Sterimol/B1: 2.7729	Sterimol/B2: 3.15725	Sterimol/B3: 4.85262
Sterimol/B4: 5.77911	Sterimol/L: 22.5074

Surface and Volume Properties
Accessible surface: 701.727	Positive charged surface: 448.62	Negative charged surface: 253.106	Volume: 387.875
Hydrophobic surface: 664.888	Hydrophilic surface: 36.839

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00817912
CHEMBRIDGE-ZINC04980525