MMsINC Database Search


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MMsINC code: MMs01665892

Type: Neutral
Formula: C₂₀H₂₃FN₄O₄

SMILES:

Fc1ccc(cc1)C(OCc1nc2N(CCCC)C(=O)NC(=O)c2n1CCC)=O

InChI:

InChI=1/C20H23FN4O4/c1-3-5-11-25-17-16(18(26)23-20(25)28)24(10-4-2)15(22-17)12-29-19(27)13-6-8-14(21)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H,23,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.0108 kcal/mol

Physical Properties
Molecular Weight: 402.426 g/mol	logS: -4.64393	SlogP: 3.7919	Reactive groups: 0

Topological Properties
Globularity: 0.116627	Sterimol/B1: 2.40384	Sterimol/B2: 3.32011	Sterimol/B3: 5.1413
Sterimol/B4: 10.3416	Sterimol/L: 15.632

Surface and Volume Properties
Accessible surface: 683.521	Positive charged surface: 428.248	Negative charged surface: 255.273	Volume: 368.75
Hydrophobic surface: 471.65	Hydrophilic surface: 211.871

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