MMsINC Database Search


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MMsINC code: MMs02654290

Type: Neutral
Formula: C₁₇H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)-c1nn(C)c(c1)C(=O)N1CCN(CC1)C(=O)C

InChI:

InChI=1/C17H19FN4O2/c1-12(23)21-7-9-22(10-8-21)17(24)16-11-15(19-20(16)2)13-3-5-14(18)6-4-13/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0592 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -2.82093	SlogP: 1.8897	Reactive groups: 0

Topological Properties
Globularity: 0.0571032	Sterimol/B1: 2.14337	Sterimol/B2: 2.53896	Sterimol/B3: 4.39452
Sterimol/B4: 8.90059	Sterimol/L: 15.9299

Surface and Volume Properties
Accessible surface: 571.091	Positive charged surface: 375.724	Negative charged surface: 195.368	Volume: 306.625
Hydrophobic surface: 482.519	Hydrophilic surface: 88.572

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.