MMsINC Database Search


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MMsINC code: MMs03416698

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₄

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC(F)F)c1N1CCN(CC1)C

InChI:

InChI=1/C19H20F3N3O4/c1-23-4-6-24(7-5-23)15-13(20)8-11-14(17(15)29-19(21)22)25(10-2-3-10)9-12(16(11)26)18(27)28/h8-10,19H,2-7H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.973 kcal/mol

Physical Properties
Molecular Weight: 411.38 g/mol	logS: -2.99979	SlogP: 2.7324	Reactive groups: 1

Topological Properties
Globularity: 0.0632345	Sterimol/B1: 3.55068	Sterimol/B2: 3.58344	Sterimol/B3: 5.17809
Sterimol/B4: 5.23169	Sterimol/L: 16.6432

Surface and Volume Properties
Accessible surface: 580.321	Positive charged surface: 404.554	Negative charged surface: 175.767	Volume: 345
Hydrophobic surface: 366.017	Hydrophilic surface: 214.304

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.