MMsINC Database Search


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MMsINC code: MMs00345104

Type: Neutral
Formula: C₁₅H₂₀FN₅O

SMILES:

Fc1ccc(cc1)C(n1nnc(c1)C(=O)NCCN(C)C)C

InChI:

InChI=1/C15H20FN5O/c1-11(12-4-6-13(16)7-5-12)21-10-14(18-19-21)15(22)17-8-9-20(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,17,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.656 kcal/mol

Physical Properties
Molecular Weight: 305.357 g/mol	logS: -1.82222	SlogP: 1.4134	Reactive groups: 0

Topological Properties
Globularity: 0.0557447	Sterimol/B1: 2.43813	Sterimol/B2: 2.456	Sterimol/B3: 4.68121
Sterimol/B4: 7.20457	Sterimol/L: 17.7252

Surface and Volume Properties
Accessible surface: 578.82	Positive charged surface: 383.43	Negative charged surface: 195.389	Volume: 294
Hydrophobic surface: 453.951	Hydrophilic surface: 124.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00345105
ASINEX-ZINC04504520