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NIH-ZINC04003901

MMsINC code: MMs02526654

Type: Ionized
Formula: C₂₆H₃₀FN₆O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1nc2N(C)C(=O)NC(=O)c2n1CCCc1ccccc1

InChI:

InChI=1/C26H29FN6O2/c1-30-24-23(25(34)29-26(30)35)33(13-7-10-19-8-3-2-4-9-19)22(28-24)18-31-14-16-32(17-15-31)21-12-6-5-11-20(21)27/h2-6,8-9,11-12H,7,10,13-18H2,1H3,(H,29,34,35)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1794 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 477.564 g/mol	logS: -4.66991	SlogP: 2.39247	Reactive groups: 0

Topological Properties
Globularity: 0.0901848	Sterimol/B1: 2.41817	Sterimol/B2: 3.20071	Sterimol/B3: 4.81785
Sterimol/B4: 12.8238	Sterimol/L: 17.9707

Surface and Volume Properties
Accessible surface: 774.555	Positive charged surface: 525.794	Negative charged surface: 248.761	Volume: 461
Hydrophobic surface: 619.598	Hydrophilic surface: 154.957

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Parent related molecule:

MMs02526653
NIH-ZINC04003901