MMsINC Database Search


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MMsINC code: MMs02011157

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)C(=O)c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C21H20FN3O2/c1-14-19(17-4-2-3-5-18(17)23-14)20(26)21(27)25-12-10-24(11-13-25)16-8-6-15(22)7-9-16/h2-9,23H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.612 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -4.52523	SlogP: 3.14692	Reactive groups: 0

Topological Properties
Globularity: 0.0413336	Sterimol/B1: 2.02416	Sterimol/B2: 3.49654	Sterimol/B3: 4.2991
Sterimol/B4: 8.39606	Sterimol/L: 17.3068

Surface and Volume Properties
Accessible surface: 597.093	Positive charged surface: 335.391	Negative charged surface: 255.445	Volume: 343.875
Hydrophobic surface: 500.356	Hydrophilic surface: 96.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.