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MMsINC code: MMs01444014

Type: Ionized
Formula: C₁₈H₂₃FN₅O+

SMILES:

Fc1ccc(cc1)C(NC(=O)C[NH+]1CCN(CC1)c1ncccn1)C

InChI:

InChI=1/C18H22FN5O/c1-14(15-3-5-16(19)6-4-15)22-17(25)13-23-9-11-24(12-10-23)18-20-7-2-8-21-18/h2-8,14H,9-13H2,1H3,(H,22,25)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8925 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -3.40189	SlogP: 0.2935	Reactive groups: 0

Topological Properties
Globularity: 0.0480477	Sterimol/B1: 1.969	Sterimol/B2: 2.77662	Sterimol/B3: 4.98708
Sterimol/B4: 6.37874	Sterimol/L: 20.2128

Surface and Volume Properties
Accessible surface: 627.523	Positive charged surface: 459.514	Negative charged surface: 168.009	Volume: 335.5
Hydrophobic surface: 517.424	Hydrophilic surface: 110.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01444013
ENAMINE-ZINC03440874