MMsINC Database Search


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MMsINC code: MMs01018683

Type: Neutral
Formula: C₁₇H₂₀FN₃O₂

SMILES:

Fc1cc(-n2ncc(C(OCC)=O)c2C2CCNCC2)ccc1

InChI:

InChI=1/C17H20FN3O2/c1-2-23-17(22)15-11-20-21(14-5-3-4-13(18)10-14)16(15)12-6-8-19-9-7-12/h3-5,10-12,19H,2,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6215 kcal/mol

Physical Properties
Molecular Weight: 317.364 g/mol	logS: -2.92454	SlogP: 2.6551	Reactive groups: 0

Topological Properties
Globularity: 0.090871	Sterimol/B1: 3.30836	Sterimol/B2: 3.32653	Sterimol/B3: 4.07599
Sterimol/B4: 7.139	Sterimol/L: 16.1382

Surface and Volume Properties
Accessible surface: 553.702	Positive charged surface: 383.261	Negative charged surface: 170.441	Volume: 296.25
Hydrophobic surface: 474.74	Hydrophilic surface: 78.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01018684
CHEMDIV-ZINC06769812