MMsINC Database Search


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MMsINC code: MMs01941106

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)c2[nH]c3c(cc(OC)cc3)c2C)cc1

InChI:

InChI=1/C21H22FN3O2/c1-14-18-13-17(27-2)7-8-19(18)23-20(14)21(26)25-11-9-24(10-12-25)16-5-3-15(22)4-6-16/h3-8,13,23H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.66 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -4.24426	SlogP: 3.58642	Reactive groups: 0

Topological Properties
Globularity: 0.0816636	Sterimol/B1: 2.32629	Sterimol/B2: 2.61618	Sterimol/B3: 5.79099
Sterimol/B4: 7.03624	Sterimol/L: 18.6941

Surface and Volume Properties
Accessible surface: 617.218	Positive charged surface: 398.3	Negative charged surface: 214.359	Volume: 347.625
Hydrophobic surface: 541.737	Hydrophilic surface: 75.481

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.