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MMsINC code: MMs01478653

Type: Ionized
Formula: C₂₀H₂₆FN₂O+

SMILES:

Fc1ccc(cc1)C[NH+](CC(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C20H25FN2O/c1-16(8-9-17-6-4-3-5-7-17)22-20(24)15-23(2)14-18-10-12-19(21)13-11-18/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,22,24)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6424 kcal/mol

Physical Properties
Molecular Weight: 329.439 g/mol	logS: -4.05784	SlogP: 2.24427	Reactive groups: 0

Topological Properties
Globularity: 0.0835089	Sterimol/B1: 2.22089	Sterimol/B2: 3.60399	Sterimol/B3: 4.29385
Sterimol/B4: 8.78523	Sterimol/L: 17.5996

Surface and Volume Properties
Accessible surface: 639.599	Positive charged surface: 414.118	Negative charged surface: 225.481	Volume: 346.375
Hydrophobic surface: 556.606	Hydrophilic surface: 82.993

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

MMs01478652
ENAMINE-ZINC03504244