MMsINC Database Search


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MMsINC code: MMs01191135

Type: Ionized
Formula: C₂₂H₂₆FN₄O+

SMILES:

Fc1ccccc1Cn1c2c(cc1C(=O)N1CC[NH+](CC1)CC)cc(N)cc2

InChI:

InChI=1/C22H25FN4O/c1-2-25-9-11-26(12-10-25)22(28)21-14-17-13-18(24)7-8-20(17)27(21)15-16-5-3-4-6-19(16)23/h3-8,13-14H,2,9-12,15,24H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2439 kcal/mol

Physical Properties
Molecular Weight: 381.475 g/mol	logS: -3.89516	SlogP: 2.0379	Reactive groups: 0

Topological Properties
Globularity: 0.165055	Sterimol/B1: 2.23376	Sterimol/B2: 5.26375	Sterimol/B3: 6.55802
Sterimol/B4: 6.93451	Sterimol/L: 15.7443

Surface and Volume Properties
Accessible surface: 630.382	Positive charged surface: 443.859	Negative charged surface: 181.377	Volume: 378.875
Hydrophobic surface: 488.86	Hydrophilic surface: 141.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01191134
COMGENEX-ZINC06710899