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KEYORGANICS-ZINC04050023

MMsINC code: MMs02118543

Type: Ionized
Formula: C₂₁H₂₃FN₅O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)CC2N=C3N(C2)C(=O)Nc2c3cccc2)cc1

InChI:

InChI=1/C21H22FN5O/c22-15-5-7-17(8-6-15)26-11-9-25(10-12-26)13-16-14-27-20(23-16)18-3-1-2-4-19(18)24-21(27)28/h1-8,16H,9-14H2,(H,24,28)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7729 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: 0.0525975	Sterimol/B1: 2.45415	Sterimol/B2: 2.99281	Sterimol/B3: 4.34449
Sterimol/B4: 8.11522	Sterimol/L: 18.7483

Surface and Volume Properties
Accessible surface: 633.504	Positive charged surface: 422.801	Negative charged surface: 210.704	Volume: 361.5
Hydrophobic surface: 525.715	Hydrophilic surface: 107.789

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:

MMs02118542
KEYORGANICS-ZINC04050023