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MMsINC code: MMs01678991

Type: Neutral
Formula: C₂₁H₂₆FN₃O₂

SMILES:

Fc1ccc(cc1)CCNC(=O)C(N1CCN(CC1)c1ccccc1O)C

InChI:

InChI=1/C21H26FN3O2/c1-16(21(27)23-11-10-17-6-8-18(22)9-7-17)24-12-14-25(15-13-24)19-4-2-3-5-20(19)26/h2-9,16,26H,10-15H2,1H3,(H,23,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.282 kcal/mol

Physical Properties
Molecular Weight: 371.456 g/mol	logS: -3.6212	SlogP: 2.40067	Reactive groups: 0

Topological Properties
Globularity: 0.056138	Sterimol/B1: 2.1894	Sterimol/B2: 3.51337	Sterimol/B3: 4.16004
Sterimol/B4: 6.92266	Sterimol/L: 20.511

Surface and Volume Properties
Accessible surface: 659.719	Positive charged surface: 429.756	Negative charged surface: 229.963	Volume: 362.875
Hydrophobic surface: 551.849	Hydrophilic surface: 107.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01678992
ENAMINE-ZINC06587282