MMsINC Database Search


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MMsINC code: MMs00813217

Type: Ionized
Formula: C₂₅H₂₈FN₂O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC(O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H27FN2O2/c26-24-8-4-5-9-25(24)28-16-14-27(15-17-28)18-22(29)19-30-23-12-10-21(11-13-23)20-6-2-1-3-7-20/h1-13,22,29H,14-19H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.446 kcal/mol

Physical Properties
Molecular Weight: 407.509 g/mol	logS: -5.69817	SlogP: 2.6375	Reactive groups: 0

Topological Properties
Globularity: 0.0298795	Sterimol/B1: 3.56629	Sterimol/B2: 3.62349	Sterimol/B3: 3.73504
Sterimol/B4: 3.97078	Sterimol/L: 25.1004

Surface and Volume Properties
Accessible surface: 723.334	Positive charged surface: 479.624	Negative charged surface: 239.165	Volume: 409.25
Hydrophobic surface: 662.175	Hydrophilic surface: 61.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00813216
CHEMBRIDGE-ZINC04949416