MMsINC Database Search


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MMsINC code: MMs02033239

Type: Neutral
Formula: C₂₁H₂₆FN₇

SMILES:

Fc1ccc(N2CCN(CC2)c2nc(N3CCCCC3)c3c(n2)n(nc3)C)cc1

InChI:

InChI=1/C21H26FN7/c1-26-19-18(15-23-26)20(28-9-3-2-4-10-28)25-21(24-19)29-13-11-27(12-14-29)17-7-5-16(22)6-8-17/h5-8,15H,2-4,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.321 kcal/mol

Physical Properties
Molecular Weight: 395.486 g/mol	logS: -4.91651	SlogP: 3.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0431873	Sterimol/B1: 2.20402	Sterimol/B2: 3.03939	Sterimol/B3: 3.78985
Sterimol/B4: 10.6551	Sterimol/L: 18.4358

Surface and Volume Properties
Accessible surface: 662.564	Positive charged surface: 501.839	Negative charged surface: 156.265	Volume: 378.25
Hydrophobic surface: 587.348	Hydrophilic surface: 75.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.