MMsINC Database Search


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MMsINC code: MMs01148204

Type: Ionized
Formula: C₂₃H₂₆FN₄O+

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CC[NH+](CC1)CC)-c1cc(ccc1)C

InChI:

InChI=1/C23H25FN4O/c1-3-26-11-13-27(14-12-26)23(29)22-16-21(19-9-4-5-10-20(19)24)25-28(22)18-8-6-7-17(2)15-18/h4-10,15-16H,3,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2688 kcal/mol

Physical Properties
Molecular Weight: 393.486 g/mol	logS: -5.24548	SlogP: 2.34742	Reactive groups: 0

Topological Properties
Globularity: 0.111449	Sterimol/B1: 2.239	Sterimol/B2: 5.39037	Sterimol/B3: 6.80672
Sterimol/B4: 8.79162	Sterimol/L: 16.6089

Surface and Volume Properties
Accessible surface: 677.03	Positive charged surface: 433.762	Negative charged surface: 243.268	Volume: 392
Hydrophobic surface: 586.546	Hydrophilic surface: 90.484

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01148203
COMGENEX-ZINC04573385