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MMsINC code: MMs00961298

Type: Neutral
Formula: C₂₂H₂₆FN₃O₂

SMILES:

Fc1ccc(N2CCN(CC2)CC(O)c2cc3CCN(c3cc2)C(=O)C)cc1

InChI:

InChI=1/C22H26FN3O2/c1-16(27)26-9-8-17-14-18(2-7-21(17)26)22(28)15-24-10-12-25(13-11-24)20-5-3-19(23)4-6-20/h2-7,14,22,28H,8-13,15H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.062 kcal/mol

Physical Properties
Molecular Weight: 383.467 g/mol	logS: -3.50669	SlogP: 2.68577	Reactive groups: 0

Topological Properties
Globularity: 0.0322283	Sterimol/B1: 2.96039	Sterimol/B2: 3.26748	Sterimol/B3: 4.32829
Sterimol/B4: 5.04416	Sterimol/L: 21.8672

Surface and Volume Properties
Accessible surface: 645.064	Positive charged surface: 428.896	Negative charged surface: 216.168	Volume: 371
Hydrophobic surface: 562.945	Hydrophilic surface: 82.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00961299
CHEMDIV-ZINC04885718