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KEYORGANICS-ZINC04050027

MMsINC code: MMs02118547

Type: Ionized
Formula: C₂₁H₂₃FN₅O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC1N=C2N(C1)C(=O)Nc1c2cccc1

InChI:

InChI=1/C21H22FN5O/c22-17-6-2-4-8-19(17)26-11-9-25(10-12-26)13-15-14-27-20(23-15)16-5-1-3-7-18(16)24-21(27)28/h1-8,15H,9-14H2,(H,24,28)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4553 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -4.11459	SlogP: 1.2071	Reactive groups: 0

Topological Properties
Globularity: 0.0509451	Sterimol/B1: 2.46556	Sterimol/B2: 2.99278	Sterimol/B3: 4.33615
Sterimol/B4: 8.07022	Sterimol/L: 18.6418

Surface and Volume Properties
Accessible surface: 630.045	Positive charged surface: 428.837	Negative charged surface: 201.208	Volume: 362.25
Hydrophobic surface: 520.979	Hydrophilic surface: 109.066

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:

MMs02118546
KEYORGANICS-ZINC04050027