MMsINC Database Search


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MMsINC code: MMs01184547

Type: Ionized
Formula: C₂₂H₃₂FN₄O₂+

SMILES:

Fc1ccccc1Cn1ccnc1CN(C(=O)CC(C)C)CC[NH+]1CCOCC1

InChI:

InChI=1/C22H31FN4O2/c1-18(2)15-22(28)27(10-9-25-11-13-29-14-12-25)17-21-24-7-8-26(21)16-19-5-3-4-6-20(19)23/h3-8,18H,9-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0798 kcal/mol

Physical Properties
Molecular Weight: 403.522 g/mol	logS: -3.2225	SlogP: 1.8931	Reactive groups: 0

Topological Properties
Globularity: 0.20251	Sterimol/B1: 2.48036	Sterimol/B2: 4.69144	Sterimol/B3: 5.47086
Sterimol/B4: 11.619	Sterimol/L: 16.0001

Surface and Volume Properties
Accessible surface: 712.451	Positive charged surface: 534.21	Negative charged surface: 178.241	Volume: 412.625
Hydrophobic surface: 587.925	Hydrophilic surface: 124.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01184546
COMGENEX-ZINC06689423