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MMsINC code: MMs01191155

Type: Ionized
Formula: C₂₂H₂₆FN₄O₂+

SMILES:

Fc1ccccc1Cn1c2c(cc1C(=O)NCC[NH+]1CCOCC1)cc(N)cc2

InChI:

InChI=1/C22H25FN4O2/c23-19-4-2-1-3-16(19)15-27-20-6-5-18(24)13-17(20)14-21(27)22(28)25-7-8-26-9-11-29-12-10-26/h1-6,13-14H,7-12,15,24H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7887 kcal/mol

Physical Properties
Molecular Weight: 397.474 g/mol	logS: -3.81658	SlogP: 1.3222	Reactive groups: 0

Topological Properties
Globularity: 0.0723289	Sterimol/B1: 2.54731	Sterimol/B2: 3.58496	Sterimol/B3: 5.51611
Sterimol/B4: 7.81235	Sterimol/L: 18.0935

Surface and Volume Properties
Accessible surface: 669.673	Positive charged surface: 461.334	Negative charged surface: 203.032	Volume: 384.5
Hydrophobic surface: 522.74	Hydrophilic surface: 146.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01191154
COMGENEX-ZINC06710940