MMsINC Database Search


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MMsINC code: MMs01185810

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1CCNC(=O)CC)cc(cc2)C(O)=O

InChI:

InChI=1/C20H20FN3O3/c1-2-19(25)22-10-9-18-23-16-11-14(20(26)27)5-8-17(16)24(18)12-13-3-6-15(21)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,22,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4013 kcal/mol

Physical Properties
Molecular Weight: 369.396 g/mol	logS: -3.97942	SlogP: 3.25697	Reactive groups: 0

Topological Properties
Globularity: 0.0604145	Sterimol/B1: 2.98338	Sterimol/B2: 4.15983	Sterimol/B3: 4.7052
Sterimol/B4: 8.68682	Sterimol/L: 18.0474

Surface and Volume Properties
Accessible surface: 635.903	Positive charged surface: 379.445	Negative charged surface: 256.458	Volume: 342.75
Hydrophobic surface: 435.228	Hydrophilic surface: 200.675

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01185811
COMGENEX-ZINC06690434