MMsINC Database Search


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MMsINC code: MMs01029892

Type: Neutral
Formula: C₂₀H₂₄FN₅O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)C2ON=C(C2)c2cnn(CC)c2C)cc1

InChI:

InChI=1/C20H24FN5O2/c1-3-26-14(2)17(13-22-26)18-12-19(28-23-18)20(27)25-10-8-24(9-11-25)16-6-4-15(21)5-7-16/h4-7,13,19H,3,8-12H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.748 kcal/mol

Physical Properties
Molecular Weight: 385.443 g/mol	logS: -3.1509	SlogP: 2.45872	Reactive groups: 0

Topological Properties
Globularity: 0.0500543	Sterimol/B1: 3.16699	Sterimol/B2: 3.41798	Sterimol/B3: 4.51937
Sterimol/B4: 7.28649	Sterimol/L: 18.5936

Surface and Volume Properties
Accessible surface: 643.971	Positive charged surface: 422.657	Negative charged surface: 221.314	Volume: 364.875
Hydrophobic surface: 515.377	Hydrophilic surface: 128.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.