MMsINC Database Search


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MMsINC code: MMs03463198

Type: Neutral
Formula: C₂₀H₂₇FN₄O₃

SMILES:

Fc1cc2c(nc1N1CCN(CC1)C(C)C)N(C=C(C(O)=O)C2=O)C(C)(C)C

InChI:

InChI=1/C20H27FN4O3/c1-12(2)23-6-8-24(9-7-23)18-15(21)10-13-16(26)14(19(27)28)11-25(17(13)22-18)20(3,4)5/h10-12H,6-9H2,1-5H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.266 kcal/mol

Physical Properties
Molecular Weight: 390.459 g/mol	logS: -3.31359	SlogP: 2.5208	Reactive groups: 1

Topological Properties
Globularity: 0.0569972	Sterimol/B1: 2.38974	Sterimol/B2: 5.02971	Sterimol/B3: 5.2246
Sterimol/B4: 5.52208	Sterimol/L: 17.7173

Surface and Volume Properties
Accessible surface: 613.21	Positive charged surface: 409.475	Negative charged surface: 203.735	Volume: 364.5
Hydrophobic surface: 382.065	Hydrophilic surface: 231.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.