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ENAMINE-ZINC03415799

MMsINC code: MMs01428676

Type: Ionized
Formula: C₂₃H₂₄FN₄O+

SMILES:

Fc1ccc(NC(=O)C([NH+]2CCN(CC2)c2ncccc2)c2ccccc2)cc1

InChI:

InChI=1/C23H23FN4O/c24-19-9-11-20(12-10-19)26-23(29)22(18-6-2-1-3-7-18)28-16-14-27(15-17-28)21-8-4-5-13-25-21/h1-13,22H,14-17H2,(H,26,29)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.83 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.47 g/mol	logS: -4.44706	SlogP: 2.4011	Reactive groups: 0

Topological Properties
Globularity: 0.0844384	Sterimol/B1: 2.52636	Sterimol/B2: 3.59534	Sterimol/B3: 3.72393
Sterimol/B4: 9.77593	Sterimol/L: 18.4486

Surface and Volume Properties
Accessible surface: 685.289	Positive charged surface: 437.456	Negative charged surface: 247.833	Volume: 388.375
Hydrophobic surface: 625.082	Hydrophilic surface: 60.207

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:

MMs01428675
ENAMINE-ZINC03415799