MMsINC Database Search


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MMsINC code: MMs00516827

Type: Neutral
Formula: C₂₆H₂₁FN₄

SMILES:

Fc1ccc(cc1)CCn1c2ncnc(N)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H21FN4/c27-21-13-11-18(12-14-21)15-16-31-24(20-9-5-2-6-10-20)22(19-7-3-1-4-8-19)23-25(28)29-17-30-26(23)31/h1-14,17H,15-16H2,(H2,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0761 kcal/mol

Physical Properties
Molecular Weight: 408.48 g/mol	logS: -8.68676	SlogP: 5.99567	Reactive groups: 0

Topological Properties
Globularity: 0.0737147	Sterimol/B1: 3.4381	Sterimol/B2: 4.0157	Sterimol/B3: 5.47307
Sterimol/B4: 8.23146	Sterimol/L: 17.4953

Surface and Volume Properties
Accessible surface: 655.182	Positive charged surface: 399.392	Negative charged surface: 250.907	Volume: 398.875
Hydrophobic surface: 549.57	Hydrophilic surface: 105.612

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

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

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Ions/Tautomers related molecules: no related molecules available.