MMsINC Database Search


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MMsINC code: MMs01854910

Type: Neutral
Formula: C₂₀H₁₉FN₄O

SMILES:

Fc1ccccc1CCNc1ncnc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C20H19FN4O/c1-2-26-14-7-8-17-15(11-14)18-19(25-17)20(24-12-23-18)22-10-9-13-5-3-4-6-16(13)21/h3-8,11-12,25H,2,9-10H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9945 kcal/mol

Physical Properties
Molecular Weight: 350.397 g/mol	logS: -5.00278	SlogP: 4.30347	Reactive groups: 0

Topological Properties
Globularity: 0.0222229	Sterimol/B1: 3.53818	Sterimol/B2: 3.8647	Sterimol/B3: 4.4605
Sterimol/B4: 5.16203	Sterimol/L: 21.8559

Surface and Volume Properties
Accessible surface: 636.78	Positive charged surface: 408.889	Negative charged surface: 221.913	Volume: 331.25
Hydrophobic surface: 502.45	Hydrophilic surface: 134.33

Pharmacophoric Properties
Hydrogen bond donors: 2	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.